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

• ChemBase ID: 15058
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: [nH]1cc(c2ccccc12)C1=CCNCC1
• Canonical SMILES: N1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2
• InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38620-69-8; 65347-55-9
• MDL Number: MFCD03695471
• PubChem SID: 160978365
• PubChem CID: 2761023

CALCULATED PROPERTIES

• Acid pKa: 16.2309
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1141236
• LogD (pH = 7.4): -0.060057346
• Log P: 2.066134
• Molar Refractivity: 63.2615 cm^3
• Polarizability: 25.49941 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182°C
• Hydrophobicity(logP): 2.229

Safety Information

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

Product Information

• Purity: 95%; 98%
• Classification: Derivatives & analogs of Natural Compounds