3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxamide

• ChemBase ID: 282558
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c2cc(C(=O)N)ccc2[nH]c1)C1=CCNCC1
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C14H15N3O/c15-14(18)10-1-2-13-11(7-10)12(8-17-13)9-3-5-16-6-4-9/h1-3,7-8,16-17H,4-6H2,(H2,15,18)
• InChIKey: ZFUVTKFRXQKWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxamide
• IUPAC Traditional name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxamide
• Synonyms: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxamide

Database IDs

• MDL Number: MFCD00881635
• PubChem SID: 180668089
• PubChem CID: 12042434

CALCULATED PROPERTIES

• Acid pKa: 14.496671
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.2610795
• LogD (pH = 7.4): -1.193058
• Log P: 0.91677433
• Molar Refractivity: 72.3399 cm^3
• Polarizability: 28.226105 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%