2,3-diphenyl-1H-indole-7-carboxylic acid

C21H15NO2 — CID 5003498

IUPAC2,3-diphenyl-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
InChIKeyOLUDUXWVPIEHDA-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.20
Rot. Bonds3

About 2,3-diphenyl-1H-indole-7-carboxylic acid

2,3-diphenyl-1H-indole-7-carboxylic acid (PubChem CID 5003498) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2,3-diphenyl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2,3-diphenyl-1H-indole-7-carboxylic acid
PubChem CID5003498
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name2,3-diphenyl-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
InChIKeyOLUDUXWVPIEHDA-UHFFFAOYSA-N
XLogP5.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_H(1)', 'substructure': 'N/A'}

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
1H-Indole-7-carboxylic acid
CID 74281
2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
2-(1H-indol-2-yl)benzoic acid
CID 711638
5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
CID 9863791
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
US10266491, Example 4
CID 130362493

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-1H-indole-7-carboxylic acid?
The IUPAC name of 2,3-diphenyl-1H-indole-7-carboxylic acid (CID 5003498) is 2,3-diphenyl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2,3-diphenyl-1H-indole-7-carboxylic acid?
The canonical SMILES for 2,3-diphenyl-1H-indole-7-carboxylic acid is O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12.
What is the InChIKey of 2,3-diphenyl-1H-indole-7-carboxylic acid?
The InChIKey is OLUDUXWVPIEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24).
What are the key properties of 2,3-diphenyl-1H-indole-7-carboxylic acid?
2,3-diphenyl-1H-indole-7-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 5003498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).