3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole

• ChemBase ID: 226540
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCc2c(C(=C1)C(=O)c1c[nH]c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C22H19N3O/c1-25-11-10-16-14-6-3-5-9-20(14)24-21(16)18(13-25)22(26)17-12-23-19-8-4-2-7-15(17)19/h2-9,12-13,23-24H,10-11H2,1H3
• InChIKey: WOQGTMYDPYTZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole
• IUPAC Traditional name: 3-{3-methyl-1H,2H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole

Database IDs

• PubChem SID: 164282450
• PubChem CID: 71753703

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.229526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5664098
• LogD (pH = 7.4): 3.6987448
• Log P: 3.7007227
• Molar Refractivity: 104.6252 cm^3
• Polarizability: 41.71704 Å^3
• Polar Surface Area: 51.89 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds