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

• ChemBase ID: 187744
• Molecular Formular: C32H29N3O5
• Molecular Mass: 535.58976
• Monoisotopic Mass: 535.21072104
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc([N+](=O)[O-])cc1)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H29N3O5/c1-38-30-14-7-22(17-23(30)20-40-25-10-8-24(9-11-25)35(36)37)31-32-27(15-16-33-31)28-18-26(12-13-29(28)34-32)39-19-21-5-3-2-4-6-21/h2-14,17-18,31,33-34H,15-16,19-20H2,1H3
• InChIKey: YRPNPOOXXSDXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243654
• PubChem CID: 3290271

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.652654
• LogD (pH = 7.4): 5.375212
• Log P: 6.290403
• Molar Refractivity: 153.8019 cm^3
• Polarizability: 59.9551 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