2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid

C23H17ClN2O3 — CID 166176771

IUPAC2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H17ClN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29)
InChIKeyFQDVVXJTFHCWKO-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.29
Rot. Bonds5

About 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid

2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid (PubChem CID 166176771) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
PubChem CID166176771
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H17ClN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29)
InChIKeyFQDVVXJTFHCWKO-UHFFFAOYSA-N
XLogP5.29
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid (CID 166176771) is 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
The InChIKey is FQDVVXJTFHCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-16-11-9-15(10-12-16)13-26-14-19(17-5-2-4-8-21(17)26)22(27)25-20-7-3-1-6-18(20)23(28)29/h1-12,14H,13H2,(H,25,27)(H,28,29).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid?
2-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]benzoic acid has a molecular weight of 404.85 g/mol, XLogP of 5.29, 5 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-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 166176771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).