[2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 18267
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3/c1-2-6-16-15(5-1)14(12-19-16)7-9-18-11-13-4-3-8-17-10-13/h1-6,8,10,12,18-19H,7,9,11H2
• InChIKey: CXRBEIYAJRAXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-pyridin-3-ylmethyl-amine; 2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine

Database IDs

• CAS Number: 418782-49-7
• MDL Number: MFCD01135271
• PubChem SID: 160981574
• PubChem CID: 2063772

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7609998
• LogD (pH = 7.4): 0.26494655
• Log P: 2.4258184
• Molar Refractivity: 77.6032 cm^3
• Polarizability: 31.301443 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false