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

• ChemBase ID: 225552
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc3c(n(cc3)C)cc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H21N3O2/c1-24-9-7-14-11-15(3-6-21(14)24)22(26)25-10-8-20-18(13-25)17-12-16(27-2)4-5-19(17)23-20/h3-7,9,11-12,23H,8,10,13H2,1-2H3
• InChIKey: LGHDCBSJIRIYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281462
• PubChem CID: 71753340

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.990428
• LogD (pH = 7.4): 2.9904282
• Log P: 2.9904282
• Molar Refractivity: 106.3728 cm^3
• Polarizability: 42.278908 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds