6-(benzyloxy)-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 189883
• Molecular Formular: C33H31N3O5
• Molecular Mass: 549.61634
• Monoisotopic Mass: 549.22637111
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3
• InChIKey: RAWZGESMSUPYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-(benzyloxy)-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164245793
• PubChem CID: 3926510

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.166075
• LogD (pH = 7.4): 5.8886337
• Log P: 6.8038244
• Molar Refractivity: 158.8431 cm^3
• Polarizability: 61.723034 Å^3
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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