2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid

C22H23ClN2O3 — CID 70799090

IUPAC2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccc2ccn(Cc3ccc(Cl)cc3)c12)C(=O)O
InChIInChI=1S/C22H23ClN2O3/c1-2-3-7-19(22(27)28)24-21(26)18-6-4-5-16-12-13-25(20(16)18)14-15-8-10-17(23)11-9-15/h4-6,8-13,19H,2-3,7,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyJHGUJWDFDICIFL-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.72
Rot. Bonds8

About 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid

2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid (PubChem CID 70799090) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
PubChem CID70799090
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cccc2ccn(Cc3ccc(Cl)cc3)c12)C(=O)O
InChIInChI=1S/C22H23ClN2O3/c1-2-3-7-19(22(27)28)24-21(26)18-6-4-5-16-12-13-25(20(16)18)14-15-8-10-17(23)11-9-15/h4-6,8-13,19H,2-3,7,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyJHGUJWDFDICIFL-UHFFFAOYSA-N
XLogP4.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 58306544
methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
CID 58306561
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid (CID 70799090) is 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)c1cccc2ccn(Cc3ccc(Cl)cc3)c12)C(=O)O.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid?
The InChIKey is JHGUJWDFDICIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-3-7-19(22(27)28)24-21(26)18-6-4-5-16-12-13-25(20(16)18)14-15-8-10-17(23)11-9-15/h4-6,8-13,19H,2-3,7,14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid?
2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 70799090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).