3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole

• ChemBase ID: 225320
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)Cl)CC2)cn(c2c1cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H18ClN3O/c1-24-11-17(14-4-2-3-5-20(14)24)21(26)25-9-8-19-16(12-25)15-10-13(22)6-7-18(15)23-19/h2-7,10-11,23H,8-9,12H2,1H3
• InChIKey: PKKCATMUGMQEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole
• IUPAC Traditional name: 3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylindole

Database IDs

• PubChem SID: 164281230
• PubChem CID: 56763533

CALCULATED PROPERTIES

• Acid pKa: 15.399248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.752144
• LogD (pH = 7.4): 3.7521443
• Log P: 3.7521443
• Molar Refractivity: 104.7144 cm^3
• Polarizability: 41.6115 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds