6-amino-1H-indole-3-carboxamide dihydrochloride

• ChemBase ID: 242974
• Molecular Formular: C9H11Cl2N3O
• Molecular Mass: 248.10914
• Monoisotopic Mass: 247.02791735
• SMILES: c1(c[nH]c2c1ccc(c2)N)C(=O)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]cc2C(=O)N.Cl.Cl
• InChI: InChI=1S/C9H9N3O.2ClH/c10-5-1-2-6-7(9(11)13)4-12-8(6)3-5;;/h1-4,12H,10H2,(H2,11,13);2*1H
• InChIKey: YCZYERKVTWFFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H-indole-3-carboxamide dihydrochloride
• IUPAC Traditional name: 6-amino-1H-indole-3-carboxamide dihydrochloride
• Synonyms: 6-amino-1H-indole-3-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22578562
• PubChem SID: 164298884
• PubChem CID: 71757133

CALCULATED PROPERTIES

• Acid pKa: 13.106673
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.08803473
• LogD (pH = 7.4): 0.09364928
• Log P: 0.09372215
• Molar Refractivity: 50.9233 cm^3
• Polarizability: 19.504116 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.254

Product Information

• Purity: 95%