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

• ChemBase ID: 221347
• Molecular Formular: C22H20ClN3O
• Molecular Mass: 377.8667
• Monoisotopic Mass: 377.12948996
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20ClN3O/c1-13-16(15-4-2-3-5-19(15)24-13)11-22(27)26-9-8-21-18(12-26)17-10-14(23)6-7-20(17)25-21/h2-7,10,24-25H,8-9,11-12H2,1H3
• InChIKey: VCWNOQGGXGVZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277257
• PubChem CID: 29147129

CALCULATED PROPERTIES

• Acid pKa: 15.343607
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.708195
• LogD (pH = 7.4): 3.708195
• Log P: 3.708195
• Molar Refractivity: 109.0188 cm^3
• Polarizability: 43.67245 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds