methyl 1-(3-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 186820
• Molecular Formular: C19H17BrN2O2
• Molecular Mass: 385.25448
• Monoisotopic Mass: 384.04733979
• 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/C19H17BrN2O2/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/h2-9,16-17,21-22H,10H2,1H3
• InChIKey: BCRWILRGPQSYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(3-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164242730
• PubChem CID: 5111546

CALCULATED PROPERTIES

• Acid pKa: 15.185074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9392202
• LogD (pH = 7.4): 3.9785476
• Log P: 3.9790728
• Molar Refractivity: 96.0842 cm^3
• Polarizability: 38.55125 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds