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

• ChemBase ID: 242735
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1(C(=O)N)c2c(CC1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)CCN2C(=O)N
• InChI: InChI=1S/C9H11N3O/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4,10H2,(H2,11,13)
• InChIKey: DTPBNLLSZZKGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11137589
• PubChem SID: 164298645
• PubChem CID: 28418814

CALCULATED PROPERTIES

• Acid pKa: 16.063013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.054925516
• LogD (pH = 7.4): -0.047654234
• Log P: -0.04756073
• Molar Refractivity: 50.7236 cm^3
• Polarizability: 18.598028 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.671

Product Information

• Purity: 95%