octahydro-1H-indole-2-carboxamide

• ChemBase ID: 266943
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N1C(C(=O)N)CC2C1CCCC2
• Canonical SMILES: NC(=O)C1CC2C(N1)CCCC2
• InChI: InChI=1S/C9H16N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h6-8,11H,1-5H2,(H2,10,12)
• InChIKey: LGNJUPFFTXYXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-indole-2-carboxamide
• IUPAC Traditional name: octahydro-1H-indole-2-carboxamide
• Synonyms: octahydro-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD09936215
• PubChem SID: 164322853
• PubChem CID: 13755479

CALCULATED PROPERTIES

• Acid pKa: 16.385693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8436558
• LogD (pH = 7.4): -2.231062
• Log P: 0.38082898
• Molar Refractivity: 46.0997 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

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.574

Product Information

• Purity: 95%