methyl 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 187511
• Molecular Formular: C19H13BrN2O2
• Molecular Mass: 381.22272
• Monoisotopic Mass: 380.01603967
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H13BrN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-10,21H,1H3
• InChIKey: OTLARVHEQRFRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164243421
• PubChem CID: 5574320

CALCULATED PROPERTIES

• Acid pKa: 11.955476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8643603
• LogD (pH = 7.4): 4.864358
• Log P: 4.864369
• Molar Refractivity: 95.3556 cm^3
• Polarizability: 40.167484 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds