N-(3-hydroxypropyl)-1H-indole-2-carboxamide

• ChemBase ID: 43529
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C12H14N2O2/c15-7-3-6-13-12(16)11-8-9-4-1-2-5-10(9)14-11/h1-2,4-5,8,14-15H,3,6-7H2,(H,13,16)
• InChIKey: NUPWJNNVGDORKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1H-indole-2-carboxamide
• Synonyms: N-(3-Hydroxypropyl)-1H-indole-2-carboxamide; 2-[(3-Hydroxyprop-1-yl)carbamoyl]-1H-indole; N-(3-Hydroxypropyl)-1H-indole-2-carboxamide

Database IDs

• CAS Number: 357616-16-1
• MDL Number: MFCD06622066
• PubChem SID: 162048292
• PubChem CID: 2219271

CALCULATED PROPERTIES

• Acid pKa: 12.370903
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.4361829
• LogD (pH = 7.4): 0.43617895
• Log P: 0.436183
• Molar Refractivity: 62.1548 cm^3
• Polarizability: 24.513433 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%