4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid

C26H23ClN2O4 — CID 58306877

IUPAC4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClN2O4/c1-16(18-5-7-19(8-6-18)26(31)32)28-25(30)23-14-22(33-2)13-20-11-12-29(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyPAVXFRHQYAIWDQ-INIZCTEOSA-N
MW462.93 g/mol
LogP5.54
Rot. Bonds7

About 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306877) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306877
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClN2O4/c1-16(18-5-7-19(8-6-18)26(31)32)28-25(30)23-14-22(33-2)13-20-11-12-29(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyPAVXFRHQYAIWDQ-INIZCTEOSA-N
XLogP5.54
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
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
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 58306544
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
CID 58306395

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306877) is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid is COc1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(ccn2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PAVXFRHQYAIWDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-16(18-5-7-19(8-6-18)26(31)32)28-25(30)23-14-22(33-2)13-20-11-12-29(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,28,30)(H,31,32)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 462.93 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).