N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbutanamide

• ChemBase ID: 207875
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C(CC)C)ccc(c2)OC
• Canonical SMILES: CCC(C(=O)NCCc1c[nH]c2c1ccc(c2)OC)C
• InChI: InChI=1S/C16H22N2O2/c1-4-11(2)16(19)17-8-7-12-10-18-15-9-13(20-3)5-6-14(12)15/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,17,19)
• InChIKey: BAMACSIKONAYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbutanamide
• IUPAC Traditional name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-methylbutanamide

Database IDs

• PubChem SID: 164263785
• PubChem CID: 4833738

CALCULATED PROPERTIES

• Polarizability: 32.15982 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.698612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.835703
• LogD (pH = 7.4): 2.8357036
• Log P: 2.8357036
• Molar Refractivity: 80.0823 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds