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

• ChemBase ID: 225595
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-24-20-6-4-3-5-14(20)11-21(24)22(26)25-10-9-19-17(13-25)16-12-15(27-2)7-8-18(16)23-19/h3-8,11-12,23H,9-10,13H2,1-2H3
• InChIKey: SMCCFYBNIAKVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281505
• PubChem CID: 71753380

CALCULATED PROPERTIES

• Acid pKa: 15.842728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9104292
• LogD (pH = 7.4): 2.9104295
• Log P: 2.9104295
• Molar Refractivity: 106.2503 cm^3
• Polarizability: 42.2865 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