1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indole

• ChemBase ID: 125999
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c(cc3n1CCCNC3)cccc2
• Canonical SMILES: C1NCc2n(CC1)c1c(c2)cccc1
• InChI: InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2
• InChIKey: FEJCIXJKPISCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indole
• IUPAC Traditional name: azepindole
• Synonyms: Azepindole

Database IDs

• CAS Number: 26304-61-0
• PubChem SID: 162220342
• PubChem CID: 33471
• CHEMBL: 10758
• Chemspider ID: 30893
• KEGG ID: D03035
• Unique Ingredient Identifier: 6BB6FW9T8J
• Wikipedia Title: Azepindole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.48673
• LogD (pH = 7.4): -0.28447932
• Log P: 1.6624687
• Molar Refractivity: 58.0631 cm^3
• Polarizability: 23.710087 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true