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

• ChemBase ID: 189470
• Molecular Formular: C32H29FN2O3
• Molecular Mass: 508.5826632
• Monoisotopic Mass: 508.21622102
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(F)cc1)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)F)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H29FN2O3/c1-36-30-14-7-22(17-23(30)20-38-25-10-8-24(33)9-11-25)31-32-27(15-16-34-31)28-18-26(12-13-29(28)35-32)37-19-21-5-3-2-4-6-21/h2-14,17-18,31,34-35H,15-16,19-20H2,1H3
• InChIKey: CJPYDAUMPBKTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-[3-(4-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-(benzyloxy)-1-[3-(4-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164245380
• PubChem CID: 3823120

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8553717
• LogD (pH = 7.4): 5.57793
• Log P: 6.4931207
• Molar Refractivity: 146.6936 cm^3
• Polarizability: 57.76281 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds