3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one

• ChemBase ID: 182977
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(c([nH]c2c1cccc2)C)CC1C(=O)OC(C1)CCCCC
• Canonical SMILES: CCCCCC1OC(=O)C(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3
• InChIKey: YHITZUVJCAGACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
• IUPAC Traditional name: 3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one

Database IDs

• PubChem SID: 164238887
• PubChem CID: 3779512

CALCULATED PROPERTIES

• Acid pKa: 16.359873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8420367
• LogD (pH = 7.4): 4.8420367
• Log P: 4.8420367
• Molar Refractivity: 88.5606 cm^3
• Polarizability: 35.776527 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds