methyl 1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 186873
• Molecular Formular: C19H14N2O2
• Molecular Mass: 302.32666
• Monoisotopic Mass: 302.1055277
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H14N2O2/c1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h2-11,20H,1H3
• InChIKey: SPYRHCLAUAASCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242783
• PubChem CID: 5421897

CALCULATED PROPERTIES

• Acid pKa: 11.973508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.095556
• LogD (pH = 7.4): 4.0956054
• Log P: 4.0956163
• Molar Refractivity: 87.7328 cm^3
• Polarizability: 37.701004 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