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

• ChemBase ID: 187648
• Molecular Formular: C23H16N2O2
• Molecular Mass: 352.38534
• Monoisotopic Mass: 352.12117776
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1nc(c2cccc3c2cccc3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H16N2O2/c1-27-23(26)20-13-18-16-10-4-5-12-19(16)24-22(18)21(25-20)17-11-6-8-14-7-2-3-9-15(14)17/h2-13,24H,1H3
• InChIKey: BFZYOMFGUNUKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243558
• PubChem CID: 5574353

CALCULATED PROPERTIES

• Acid pKa: 11.911374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.085052
• LogD (pH = 7.4): 5.0850806
• Log P: 5.085093
• Molar Refractivity: 104.183 cm^3
• Polarizability: 45.34566 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds