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

• ChemBase ID: 225332
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H18ClN3O/c1-24-19-5-3-2-4-13(19)10-20(24)21(26)25-9-8-18-16(12-25)15-11-14(22)6-7-17(15)23-18/h2-7,10-11,23H,8-9,12H2,1H3
• InChIKey: JHLDRAXMSQLVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281242
• PubChem CID: 56763543

CALCULATED PROPERTIES

• Acid pKa: 15.399239
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6721454
• LogD (pH = 7.4): 3.6721454
• Log P: 3.6721454
• Molar Refractivity: 104.5919 cm^3
• Polarizability: 41.611534 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