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STOCK4S-90238,,, :Molecular Weight454.94918 [g/mol]Molecular Formula

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摘 要:STOCK4S-90238,,, :Molecular Weight454.94918 [g/mol]Molecular FormulaC24H27ClN4O3XLogP4.8H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count6Tautomer Count6Exact Mass454.177168MonoIsotopic Mass454.177168Topological Polar Surface Area77.7Heavy Atom Cou
[Synonyms]
STOCK4S-90238


Properties Computed from Structure:Molecular Weight454.94918 [g/mol]Molecular FormulaC24H27ClN4O3XLogP4.8H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count6Tautomer Count6Exact Mass454.177168MonoIsotopic Mass454.177168Topological Polar Surface Area77.7Heavy Atom Count32Formal Charge0Complexity672Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: methyl
3-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-
1H-indole-2-carboxylate
Canonical SMILES: CC1=C2C(=CC=C1)NC(=C2NC(=O)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C)C(=O)OC
InChI: InChI=1/C24H27ClN4O3/c1-15-7-8-17(25)13-19(15)29-11-9-28(10-12-29)14-20
(30)27-22-21-16(2)5-4-6-18(21)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,
1-3H3,(H,27,30)/f/h27H


Compound Info:CID: 2046128  Create Date: 2005-07-14

Similar Compounds: 330 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9900722 - External ID: 2046128

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28417188 - External ID: STOCK4S-90238
   ChemSpider ( 1 )
SID: 33405175 - External ID: 1541898

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4804012 - External ID: 5300586

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2046128Molecular Weight454.94918 [g/mol]Molecular FormulaC24H27ClN4O3XLogP4.8H-Bond Donor2H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
STOCK4S-90238,,,   :Molecular Weight454.94918 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight454.94918 [g/mol]
Molecular FormulaC24H27ClN4O3
XLogP4.8
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count6
Exact Mass454.177168
MonoIsotopic Mass454.177168
Topological Polar Surface Area77.7
Heavy Atom Count32
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
3-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-
1H-indole-2-carboxylate
Canonical SMILES: CC1=C2C(=CC=C1)NC(=C2NC(=O)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C)C(=O)OC
InChI: InChI=1/C24H27ClN4O3/c1-15-7-8-17(25)13-19(15)29-11-9-28(10-12-29)14-20
(30)27-22-21-16(2)5-4-6-18(21)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,
1-3H3,(H,27,30)/f/h27H

 
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