4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

C21H21ClN2O3 — CID 155536090

IUPAC4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O3/c1-4-13-9-17(22)16-11-19(24(3)18(16)10-13)20(25)23-12(2)14-5-7-15(8-6-14)21(26)27/h5-12H,4H2,1-3H3,(H,23,25)(H,26,27)/t12-/m1/s1
InChIKeyYFVQYYRFAOSXEV-GFCCVEGCSA-N
MW384.86 g/mol
LogP4.58
Rot. Bonds5

About 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155536090) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155536090
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C21H21ClN2O3/c1-4-13-9-17(22)16-11-19(24(3)18(16)10-13)20(25)23-12(2)14-5-7-15(8-6-14)21(26)27/h5-12H,4H2,1-3H3,(H,23,25)(H,26,27)/t12-/m1/s1
InChIKeyYFVQYYRFAOSXEV-GFCCVEGCSA-N
XLogP4.58
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
(S)-4-(1-(5-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765768
4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 149762693
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
(2R)-{[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]amino}(phenyl)ethanoic acid
CID 7633451
5-chloro-3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 3237041
2-(2-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275445
2-(3-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275446
3-Cyclohexyl-1-[(cyclopropylmethyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480886
2-(4-Chlorophenyl)-3-cyclohexyl-1-[2-[4-(diethylamino)-1-piperidyl]-2-oxo-ethyl]indole-6-carboxylic acid
CID 6480934
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 10251260

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155536090) is 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is YFVQYYRFAOSXEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-13-9-17(22)16-11-19(24(3)18(16)10-13)20(25)23-12(2)14-5-7-15(8-6-14)21(26)27/h5-12H,4H2,1-3H3,(H,23,25)(H,26,27)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 384.86 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(4-chloro-6-ethyl-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155536090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).