4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid

C31H23ClN2O4 — CID 11540936

IUPAC4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid
SMILESCc1c(C(=O)C(=O)Nc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23ClN2O4/c1-19-27(29(35)30(36)33-24-15-12-22(13-16-24)31(37)38)25-18-23(32)14-17-26(25)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,28H,1H3,(H,33,36)(H,37,38)
InChIKeyCGEZENKSRRPLKV-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.76
Rot. Bonds7

About 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid

4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid (PubChem CID 11540936) has the molecular formula C31H23ClN2O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid
PubChem CID11540936
Molecular FormulaC31H23ClN2O4
Molecular Weight522.99 g/mol
Exact Mass522.13
IUPAC Name4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid
SMILESCc1c(C(=O)C(=O)Nc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23ClN2O4/c1-19-27(29(35)30(36)33-24-15-12-22(13-16-24)31(37)38)25-18-23(32)14-17-26(25)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,28H,1H3,(H,33,36)(H,37,38)
InChIKeyCGEZENKSRRPLKV-UHFFFAOYSA-N
XLogP6.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid (CID 11540936) is 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid is Cc1c(C(=O)C(=O)Nc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid?
The InChIKey is CGEZENKSRRPLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O4/c1-19-27(29(35)30(36)33-24-15-12-22(13-16-24)31(37)38)25-18-23(32)14-17-26(25)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,28H,1H3,(H,33,36)(H,37,38).
What are the key properties of 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid?
4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid has a molecular weight of 522.99 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 11540936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).