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

• ChemBase ID: 226038
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)OC)CC2)cn(c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O2/c1-24-12-18(15-5-3-4-6-21(15)24)22(26)25-10-9-20-17(13-25)16-11-14(27-2)7-8-19(16)23-20/h3-8,11-12,23H,9-10,13H2,1-2H3
• InChIKey: BMEYMLJFQYXPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281948
• PubChem CID: 71692022

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9904282
• LogD (pH = 7.4): 2.9904282
• Log P: 2.9904282
• Molar Refractivity: 106.3728 cm^3
• Polarizability: 42.286465 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