1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 182779
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c12[nH]c3c(c1CCNC2c1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N2O/c1-21-13-6-4-5-12(11-13)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3
• InChIKey: LACQLKYZMSEMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238689
• PubChem CID: 3377940

CALCULATED PROPERTIES

• Acid pKa: 16.279589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59959596
• LogD (pH = 7.4): 2.3253014
• Log P: 3.2168152
• Molar Refractivity: 84.3256 cm^3
• Polarizability: 33.962154 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds