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

• ChemBase ID: 190275
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc([N+](=O)[O-])cc1)cccc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O4/c1-31-23-11-6-16(14-17(23)15-32-19-9-7-18(8-10-19)28(29)30)24-25-21(12-13-26-24)20-4-2-3-5-22(20)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3
• InChIKey: HGBMHRIJAXWHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246185
• PubChem CID: 3254984

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1019797
• LogD (pH = 7.4): 3.8270552
• Log P: 4.7236013
• Molar Refractivity: 122.7261 cm^3
• Polarizability: 47.842724 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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