4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid

C25H21ClN2O4 — CID 58306544

IUPAC4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
SMILESO=C(O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C25H21ClN2O4/c26-20-10-4-16(5-11-20)14-28-13-12-18-2-1-3-21(23(18)28)24(30)27-22(15-29)17-6-8-19(9-7-17)25(31)32/h1-13,22,29H,14-15H2,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyBDFZPDZIIXJBIC-QFIPXVFZSA-N
MW448.91 g/mol
LogP4.50
Rot. Bonds7

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

4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid (PubChem CID 58306544) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
PubChem CID58306544
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
SMILESO=C(O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C25H21ClN2O4/c26-20-10-4-16(5-11-20)14-28-13-12-18-2-1-3-21(23(18)28)24(30)27-22(15-29)17-6-8-19(9-7-17)25(31)32/h1-13,22,29H,14-15H2,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyBDFZPDZIIXJBIC-QFIPXVFZSA-N
XLogP4.50
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
CID 58306561
2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
CID 70799090
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
1-[(4-fluorophenyl)methyl]indole-7-carboxylic acid
CID 58125316
4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58307075
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid (CID 58306544) is 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid is O=C(O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The InChIKey is BDFZPDZIIXJBIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-20-10-4-16(5-11-20)14-28-13-12-18-2-1-3-21(23(18)28)24(30)27-22(15-29)17-6-8-19(9-7-17)25(31)32/h1-13,22,29H,14-15H2,(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 58306544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).