octahydro-1H-indole-3-carboxamide

• ChemBase ID: 274995
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1(C(=O)N)C2C(NC1)CCCC2
• Canonical SMILES: NC(=O)C1CNC2C1CCCC2
• InChI: InChI=1S/C9H16N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h6-8,11H,1-5H2,(H2,10,12)
• InChIKey: NXLRMAOYYSTDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-indole-3-carboxamide
• IUPAC Traditional name: octahydro-1H-indole-3-carboxamide
• Synonyms: octahydro-1H-indole-3-carboxamide

Database IDs

• MDL Number: MFCD18839045
• PubChem SID: 164330905
• PubChem CID: 54593456

CALCULATED PROPERTIES

• Acid pKa: 16.612083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1691325
• LogD (pH = 7.4): -2.96445
• Log P: 0.069541365
• Molar Refractivity: 46.3557 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%