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

• ChemBase ID: 190026
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)cccc3
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H25N3O4/c1-16-13-19(8-9-23(16)29(30)31)33-15-18-14-17(7-10-24(18)32-2)25-26-21(11-12-27-25)20-5-3-4-6-22(20)28-26/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3
• InChIKey: BAOFMJAIZRMJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245936
• PubChem CID: 3745489

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6154013
• LogD (pH = 7.4): 4.3404765
• Log P: 5.2370224
• Molar Refractivity: 127.7673 cm^3
• Polarizability: 49.61051 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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