3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

C32H35ClN2O3 — CID 24937032

IUPAC3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(C)c(C)c1)c1c[nH]c2c(C)cc(Cl)cc12
InChIInChI=1S/C32H35ClN2O3/c1-5-6-26(22-9-11-23(12-10-22)32(38)34-14-13-29(36)37)30(24-8-7-19(2)20(3)15-24)28-18-35-31-21(4)16-25(33)17-27(28)31/h7-12,15-18,26,30,35H,5-6,13-14H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyJMHIWIOMZVTNFV-UHFFFAOYSA-N
MW531.10 g/mol
LogP7.67
Rot. Bonds10

About 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24937032) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID24937032
Molecular FormulaC32H35ClN2O3
Molecular Weight531.10 g/mol
Exact Mass530.23
IUPAC Name3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(C)c(C)c1)c1c[nH]c2c(C)cc(Cl)cc12
InChIInChI=1S/C32H35ClN2O3/c1-5-6-26(22-9-11-23(12-10-22)32(38)34-14-13-29(36)37)30(24-8-7-19(2)20(3)15-24)28-18-35-31-21(4)16-25(33)17-27(28)31/h7-12,15-18,26,30,35H,5-6,13-14H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyJMHIWIOMZVTNFV-UHFFFAOYSA-N
XLogP7.67
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[1-(5,7-dichloro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936519
3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46240694
3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938035
3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 46240697
3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937661
3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 140570904
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid
CID 134265294
3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936389
3-[[4-[1-(4-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938155
3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938156
3-[[4-[1-(3-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 24937032) is 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(C)c(C)c1)c1c[nH]c2c(C)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is JMHIWIOMZVTNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-5-6-26(22-9-11-23(12-10-22)32(38)34-14-13-29(36)37)30(24-8-7-19(2)20(3)15-24)28-18-35-31-21(4)16-25(33)17-27(28)31/h7-12,15-18,26,30,35H,5-6,13-14H2,1-4H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 531.10 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24937032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).