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

• ChemBase ID: 226264
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O/c1-15-6-7-21-16(12-15)8-10-24(21)14-22(26)25-11-9-20-18(13-25)17-4-2-3-5-19(17)23-20/h2-8,10,12,23H,9,11,13-14H2,1H3
• InChIKey: YCEDPUZLMKERJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282174
• PubChem CID: 71692222

CALCULATED PROPERTIES

• Acid pKa: 15.514241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4819214
• LogD (pH = 7.4): 3.4819214
• Log P: 3.4819214
• Molar Refractivity: 103.7792 cm^3
• Polarizability: 41.88046 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds