2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methyl-1H-indole

• ChemBase ID: 221523
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C23H22ClN3O3/c1-26-20-9-14(29-2)10-22(30-3)16(20)11-21(26)23(28)27-7-6-19-17(12-27)15-8-13(24)4-5-18(15)25-19/h4-5,8-11,25H,6-7,12H2,1-3H3
• InChIKey: FGNNRUJZMHWYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methyl-1H-indole
• IUPAC Traditional name: 2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methylindole

Database IDs

• PubChem SID: 164277433
• PubChem CID: 29147554

CALCULATED PROPERTIES

• Acid pKa: 15.399239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3568027
• LogD (pH = 7.4): 3.356803
• Log P: 3.356803
• Molar Refractivity: 117.5183 cm^3
• Polarizability: 46.618263 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds