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

• ChemBase ID: 220811
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-27-15-6-7-20-17(11-15)18-13-25(9-8-21(18)24-20)22(26)10-14-12-23-19-5-3-2-4-16(14)19/h2-7,11-12,23-24H,8-10,13H2,1H3
• InChIKey: CQVUHAMAXAZVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276721
• PubChem CID: 42506874

CALCULATED PROPERTIES

• Acid pKa: 15.636152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7469177
• LogD (pH = 7.4): 2.7469177
• Log P: 2.7469177
• Molar Refractivity: 105.5275 cm^3
• Polarizability: 42.585705 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