4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid

C19H17ClN2O5 — CID 171812477

IUPAC4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(O)c(Cl)ccc21
InChIInChI=1S/C19H17ClN2O5/c1-22-15-7-6-13(20)17(24)12(15)8-16(22)18(25)21-14(9-23)10-2-4-11(5-3-10)19(26)27/h2-8,14,23-24H,9H2,1H3,(H,21,25)(H,26,27)/t14-/m1/s1
InChIKeyUPUILTVFTJTSCM-CQSZACIVSA-N
MW388.81 g/mol
LogP2.70
Rot. Bonds5

About 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid

4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid (PubChem CID 171812477) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
PubChem CID171812477
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(O)c(Cl)ccc21
InChIInChI=1S/C19H17ClN2O5/c1-22-15-7-6-13(20)17(24)12(15)8-16(22)18(25)21-14(9-23)10-2-4-11(5-3-10)19(26)27/h2-8,14,23-24H,9H2,1H3,(H,21,25)(H,26,27)/t14-/m1/s1
InChIKeyUPUILTVFTJTSCM-CQSZACIVSA-N
XLogP2.70
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
CID 158739734
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 158030626
3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
CID 159316015
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155558291
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid (CID 171812477) is 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid is Cn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(O)c(Cl)ccc21.
What is the InChIKey of 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid?
The InChIKey is UPUILTVFTJTSCM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-22-15-7-6-13(20)17(24)12(15)8-16(22)18(25)21-14(9-23)10-2-4-11(5-3-10)19(26)27/h2-8,14,23-24H,9H2,1H3,(H,21,25)(H,26,27)/t14-/m1/s1.
What are the key properties of 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid?
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid has a molecular weight of 388.81 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 171812477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).