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

• ChemBase ID: 222886
• Molecular Formular: C23H22ClN3O2
• Molecular Mass: 407.89268
• Monoisotopic Mass: 407.14005464
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCc3c(C1)c1cc(Cl)ccc1[nH]3)c(n2C)C
• InChI: InChI=1S/C23H22ClN3O2/c1-13-22(17-11-15(29-3)5-7-21(17)26(13)2)23(28)27-9-8-20-18(12-27)16-10-14(24)4-6-19(16)25-20/h4-7,10-11,25H,8-9,12H2,1-3H3
• InChIKey: VXICLTWBQPGFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278796
• PubChem CID: 45490545

CALCULATED PROPERTIES

• Acid pKa: 15.399248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7940338
• LogD (pH = 7.4): 3.7940342
• Log P: 3.7940342
• Molar Refractivity: 116.3273 cm^3
• Polarizability: 45.87215 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds