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

• ChemBase ID: 225294
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C24H23N3O3/c1-15(28)19-12-27(23-6-4-3-5-17(19)23)14-24(29)26-10-9-22-20(13-26)18-11-16(30-2)7-8-21(18)25-22/h3-8,11-12,25H,9-10,13-14H2,1-2H3
• InChIKey: ZAKMWRQWYFBAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281204
• PubChem CID: 56763509

CALCULATED PROPERTIES

• Acid pKa: 15.473601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3684762
• LogD (pH = 7.4): 2.3684762
• Log P: 2.3684762
• Molar Refractivity: 115.604 cm^3
• Polarizability: 46.29806 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds