[(5-methoxy-1H-indol-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 34241
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(CNCc1cccnc1)c[nH]2
• InChI: InChI=1S/C16H17N3O/c1-20-14-4-5-16-15(7-14)13(11-19-16)10-18-9-12-3-2-6-17-8-12/h2-8,11,18-19H,9-10H2,1H3
• InChIKey: YXOXNPHPJSRACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-1H-indol-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(5-methoxy-1H-indol-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: N-[(5-Methoxy-1H-indol-3-yl)methyl]-N-(pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD11982981
• PubChem SID: 160997548
• PubChem CID: 25219440

CALCULATED PROPERTIES

• Acid pKa: 16.304403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.014029
• LogD (pH = 7.4): 0.52101684
• Log P: 1.9794861
• Molar Refractivity: 79.3114 cm^3
• Polarizability: 31.999283 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false