N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 69106
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: C(=O)(c1cccnc1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cccnc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20)
• InChIKey: ZDAZUJBASMCUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
• Synonyms: N-(2-(1H-Indol-3-yl)ethyl)nicotinamide

Database IDs

• CAS Number: 29876-14-0
• MDL Number: MFCD00841846
• PubChem SID: 162034835
• PubChem CID: 65768

CALCULATED PROPERTIES

• Acid pKa: 13.840929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9366807
• LogD (pH = 7.4): 1.9417212
• Log P: 1.941786
• Molar Refractivity: 78.3303 cm^3
• Polarizability: 30.765184 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%