1-[3-(2,3-dimethylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 194344
• Molecular Formular: C27H28N2O2
• Molecular Mass: 412.52342
• Monoisotopic Mass: 412.21507815
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(c(ccc1)C)C)cccc3
• Canonical SMILES: COc1ccc(cc1COc1cccc(c1C)C)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O2/c1-17-7-6-10-24(18(17)2)31-16-20-15-19(11-12-25(20)30-3)26-27-22(13-14-28-26)21-8-4-5-9-23(21)29-27/h4-12,15,26,28-29H,13-14,16H2,1-3H3
• InChIKey: WBAACEJLSDGPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250254
• PubChem CID: 5170996

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1888387
• LogD (pH = 7.4): 4.913914
• Log P: 5.8104596
• Molar Refractivity: 125.4838 cm^3
• Polarizability: 49.60115 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds