[2-(5-methoxy-3H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 34246
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1=CC(c2c1ccc(c2)OC)CCNCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)C(CCNCc1cccnc1)C=N2
• InChI: InChI=1S/C17H19N3O/c1-21-15-4-5-17-16(9-15)14(12-20-17)6-8-19-11-13-3-2-7-18-10-13/h2-5,7,9-10,12,14,19H,6,8,11H2,1H3
• InChIKey: HBQUIMNQAXGEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-methoxy-3H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(5-methoxy-3H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: N-[2-(5-Methoxy-3H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD12027031
• PubChem SID: 160997553
• PubChem CID: 25219444

CALCULATED PROPERTIES

• Acid pKa: 13.787608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4267424
• LogD (pH = 7.4): -0.20085247
• Log P: 1.8665949
• Molar Refractivity: 85.583 cm^3
• Polarizability: 32.257202 Å^3
• Polar Surface Area: 46.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false