3H-benzo[e]indole-2-carboxylic acid

• ChemBase ID: 250670
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1(cc2c([nH]1)ccc1c2cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-7,14H,(H,15,16)
• InChIKey: PZHFTOALJLZERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-benzo[e]indole-2-carboxylic acid
• IUPAC Traditional name: 3H-benzo[e]indole-2-carboxylic acid
• Synonyms: 3H-benzo[e]indole-2-carboxylic acid

Database IDs

• CAS Number: 50536-72-6
• MDL Number: MFCD02320869
• PubChem SID: 164306580
• PubChem CID: 354966

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5988822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7426327
• LogD (pH = 7.4): -0.70435715
• Log P: 2.6390686
• Molar Refractivity: 60.7284 cm^3
• Polarizability: 25.440277 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%