2-(octahydro-1H-indol-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 269487
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: c1(nc2c([nH]1)cccc2)C1NC2C(C1)CCCC2
• Canonical SMILES: C1CCC2C(C1)NC(C2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N3/c1-2-6-11-10(5-1)9-14(16-11)15-17-12-7-3-4-8-13(12)18-15/h3-4,7-8,10-11,14,16H,1-2,5-6,9H2,(H,17,18)
• InChIKey: FTUQXJHPJLCOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octahydro-1H-indol-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(octahydro-1H-indol-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(octahydro-1H-indol-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD09807670
• PubChem SID: 164325397
• PubChem CID: 20113149

CALCULATED PROPERTIES

• Acid pKa: 11.41198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39148274
• LogD (pH = 7.4): 0.6443149
• Log P: 2.6383965
• Molar Refractivity: 71.043 cm^3
• Polarizability: 29.50182 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%