4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 253191
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(C(=O)N)CC1
• Canonical SMILES: NC(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N3O/c15-14(18)17-7-5-10(6-8-17)12-9-16-13-4-2-1-3-11(12)13/h1-5,9,16H,6-8H2,(H2,15,18)
• InChIKey: WMBRGYRLCPRDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxamide

Database IDs

• MDL Number: MFCD08729249
• PubChem SID: 164309101
• PubChem CID: 16227687

CALCULATED PROPERTIES

• Acid pKa: 15.838326
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3425307
• LogD (pH = 7.4): 1.3425307
• Log P: 1.3425307
• Molar Refractivity: 71.5041 cm^3
• Polarizability: 28.046097 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%