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

• ChemBase ID: 187736
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc([N+](=O)[O-])cc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H25N3O5/c1-32-20-8-9-23-22(14-20)21-11-12-27-25(26(21)28-23)16-3-10-24(33-2)17(13-16)15-34-19-6-4-18(5-7-19)29(30)31/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3
• InChIKey: UFZICYSLNXTLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243646
• PubChem CID: 3878442

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9275002
• LogD (pH = 7.4): 3.6499448
• Log P: 4.56593
• Molar Refractivity: 129.1893 cm^3
• Polarizability: 50.353374 Å^3
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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