N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-3-methylbutanamide

• ChemBase ID: 225914
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)CC(C)C
• InChI: InChI=1S/C16H22N2O2/c1-12(2)10-16(19)17-7-9-18-8-6-13-11-14(20-3)4-5-15(13)18/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,17,19)
• InChIKey: JQUPIVZVHYOUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-(5-methoxyindol-1-yl)ethyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164281824
• PubChem CID: 71691922

CALCULATED PROPERTIES

• Acid pKa: 15.947891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5919986
• LogD (pH = 7.4): 2.591999
• Log P: 2.591999
• Molar Refractivity: 79.6745 cm^3
• Polarizability: 32.161148 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds