2,3-dihydro-1H-indole-2-carboxamide

• ChemBase ID: 116432
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1C(C(=O)N)Cc2c1cccc2
• Canonical SMILES: NC(=O)C1Cc2c(N1)cccc2
• InChI: InChI=1S/C9H10N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-4,8,11H,5H2,(H2,10,12)
• InChIKey: ATEDHUGCKSZDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-2-carboxamide
• IUPAC Traditional name: 2,3-dihydro-1H-indole-2-carboxamide
• Synonyms: 2,3-Dihydro-1H-indole-2-carboxylic acid amide

Database IDs

• CAS Number: 108906-13-4
• MDL Number: MFCD09743255
• PubChem SID: 162101554
• PubChem CID: 13937810

CALCULATED PROPERTIES

• Acid pKa: 15.192352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36886817
• LogD (pH = 7.4): 0.3689089
• Log P: 0.36890942
• Molar Refractivity: 47.2135 cm^3
• Polarizability: 17.469135 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.351

Product Information

• Purity: 95%