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

• ChemBase ID: 225618
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1ccc2c1cccc2Cl
• InChI: InChI=1S/C21H18ClN3O/c22-17-5-3-7-20-15(17)8-10-24(20)13-21(26)25-11-9-19-16(12-25)14-4-1-2-6-18(14)23-19/h1-8,10,23H,9,11-13H2
• InChIKey: FYXHFBXMLSPJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281528
• PubChem CID: 71753401

CALCULATED PROPERTIES

• Acid pKa: 15.514241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5725446
• LogD (pH = 7.4): 3.5725446
• Log P: 3.5725446
• Molar Refractivity: 103.5428 cm^3
• Polarizability: 41.92095 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