3-(1H-indol-3-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one

• ChemBase ID: 220900
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C(Cc1c[nH]c3c1cccc3)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-15(11-16-13-25-21-6-4-3-5-18(16)21)24(28)27-10-9-23-20(14-27)19-12-17(29-2)7-8-22(19)26-23/h3-8,12-13,15,25-26H,9-11,14H2,1-2H3
• InChIKey: SSBWTIGHLWFFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-1-one

Database IDs

• PubChem SID: 164276810
• PubChem CID: 42648693

CALCULATED PROPERTIES

• Acid pKa: 15.672727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7344723
• LogD (pH = 7.4): 3.7344725
• Log P: 3.7344725
• Molar Refractivity: 114.703 cm^3
• Polarizability: 46.279903 Å^3
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds