2,3-dihydro-1H-indole-5-carboxamide hydrochloride

• ChemBase ID: 239470
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(c1cc2c(NCC2)cc1)N.Cl
• Canonical SMILES: NC(=O)c1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-9(12)7-1-2-8-6(5-7)3-4-11-8;/h1-2,5,11H,3-4H2,(H2,10,12);1H
• InChIKey: BYBPMNCMIPWXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-5-carboxamide hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-indole-5-carboxamide hydrochloride
• Synonyms: 2,3-dihydro-1H-indole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22378749
• PubChem SID: 164295380
• PubChem CID: 71756416

CALCULATED PROPERTIES

• Acid pKa: 15.328053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.33116814
• LogD (pH = 7.4): 0.33648455
• Log P: 0.33655274
• Molar Refractivity: 48.6398 cm^3
• Polarizability: 17.176554 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%