2-oxo-1-phenyl-1H,2H,3H,4H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde

• ChemBase ID: 196516
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c12c([nH]c3c2cccc3)CN(CC(=O)N1c1ccccc1)C=O
• Canonical SMILES: O=CN1CC(=O)N(c2c(C1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-12-20-10-16-18(14-8-4-5-9-15(14)19-16)21(17(23)11-20)13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
• InChIKey: HWSMDJRVANESDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-1H,2H,3H,4H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde
• IUPAC Traditional name: 2-oxo-1-phenyl-3H,5H,6H-[1,4]diazepino[6,5-b]indole-4-carbaldehyde

Database IDs

• PubChem SID: 164252426
• PubChem CID: 755061

CALCULATED PROPERTIES

• Acid pKa: 13.792193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5726652
• LogD (pH = 7.4): 1.5726651
• Log P: 1.5726652
• Molar Refractivity: 86.5428 cm^3
• Polarizability: 34.155888 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti (4:1)
• Classification: Derivatives & analogs of Natural Compounds