3-(2,3,3-trimethyl-2,3-dihydro-1H-indol-1-yl)propanamide

• ChemBase ID: 182928
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(c2c(C(C1C)(C)C)cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1c2ccccc2C(C1C)(C)C
• InChI: InChI=1S/C14H20N2O/c1-10-14(2,3)11-6-4-5-7-12(11)16(10)9-8-13(15)17/h4-7,10H,8-9H2,1-3H3,(H2,15,17)
• InChIKey: KHEWCDYWAJRYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,3-trimethyl-2,3-dihydro-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(2,3,3-trimethyl-2H-indol-1-yl)propanamide

Database IDs

• PubChem SID: 164238838
• PubChem CID: 3807778

CALCULATED PROPERTIES

• Acid pKa: 16.771057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1730742
• LogD (pH = 7.4): 2.188579
• Log P: 2.1887803
• Molar Refractivity: 69.6909 cm^3
• Polarizability: 26.600664 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds