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

• ChemBase ID: 6312
• Molecular Formular: C21H15NO2
• Molecular Mass: 313.3493
• Monoisotopic Mass: 313.11027873
• SMILES: O=C(O)c1c2[nH]c(c(c3ccccc3)c2ccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c(c2c1ccccc1)c1ccccc1
• InChI: 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)
• InChIKey: OLUDUXWVPIEHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenyl-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 2,3-diphenyl-1H-indole-7-carboxylic acid
• Synonyms: 2,3-diphenyl-1H-indole-7-carboxylic acid; 7-Carboxy-2,3-diphenyl-1H-indole

Database IDs

• CAS Number: 197313-74-9
• PubChem SID: 160969695
• PubChem CID: 5003498

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0963962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5700715
• LogD (pH = 7.4): 1.482076
• Log P: 4.9440427
• Molar Refractivity: 94.5506 cm^3
• Polarizability: 39.994026 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.01
• LOG S: -5.66
• Solubility (Water): 6.92e-04 g/l

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

DETAILS

DrugBank - DB08709

Drug information: experimental