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

• ChemBase ID: 221280
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-14-17(16-5-3-4-6-20(16)24-14)12-23(27)26-10-9-22-19(13-26)18-11-15(28-2)7-8-21(18)25-22/h3-8,11,24-25H,9-10,12-13H2,1-2H3
• InChIKey: LGYAACDRCOUTJQ-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-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164277190
• PubChem CID: 42507435

CALCULATED PROPERTIES

• Acid pKa: 15.702828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9464788
• LogD (pH = 7.4): 2.9464788
• Log P: 2.9464788
• Molar Refractivity: 110.6772 cm^3
• Polarizability: 44.349697 Å^3
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds