7-amino-1H-indole-2-carboxamide

• ChemBase ID: 260330
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: [nH]1c(cc2c1c(N)ccc2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2c([nH]1)c(N)ccc2
• InChI: InChI=1S/C9H9N3O/c10-6-3-1-2-5-4-7(9(11)13)12-8(5)6/h1-4,12H,10H2,(H2,11,13)
• InChIKey: OZLMAEFEAGGQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1H-indole-2-carboxamide
• IUPAC Traditional name: 7-amino-1H-indole-2-carboxamide
• Synonyms: 7-amino-1H-indole-2-carboxamide

Database IDs

• MDL Number: MFCD12912763
• PubChem SID: 164316240
• PubChem CID: 45791550

CALCULATED PROPERTIES

• Acid pKa: 13.146319
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.04926173
• LogD (pH = 7.4): 0.012869361
• Log P: 0.013723273
• Molar Refractivity: 50.8008 cm^3
• Polarizability: 19.509636 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%