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

• ChemBase ID: 225814
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1c2c(cc1)c(ccc2)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C23H23N3O2/c1-15-4-3-5-22-17(15)8-10-25(22)14-23(27)26-11-9-21-19(13-26)18-12-16(28-2)6-7-20(18)24-21/h3-8,10,12,24H,9,11,13-14H2,1-2H3
• InChIKey: KKFDVEPFUOBIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281724
• PubChem CID: 71753584

CALCULATED PROPERTIES

• Acid pKa: 15.842872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.32425
• LogD (pH = 7.4): 3.32425
• Log P: 3.32425
• Molar Refractivity: 110.2424 cm^3
• Polarizability: 44.352486 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds