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

• ChemBase ID: 209259
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: c12[nH]c3c(c1ccnc2c1ccc(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1)c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H14N2O/c1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-11,20H,1H3
• InChIKey: WDIUWGRQGCKYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265169
• PubChem CID: 929101

CALCULATED PROPERTIES

• Acid pKa: 13.194012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6700325
• LogD (pH = 7.4): 3.7475262
• Log P: 3.7486176
• Molar Refractivity: 82.5427 cm^3
• Polarizability: 35.88672 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds