3-methyl-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}but-2-enamide

• ChemBase ID: 222015
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCNC(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: CLPGDJVPQLMZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}but-2-enamide
• IUPAC Traditional name: 3-methyl-N-{2-[(1-methylindol-2-yl)formamido]ethyl}but-2-enamide

Database IDs

• PubChem SID: 164277925
• PubChem CID: 39377547

CALCULATED PROPERTIES

• Acid pKa: 15.606669
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6980916
• LogD (pH = 7.4): 1.6981527
• Log P: 1.6981534
• Molar Refractivity: 87.8906 cm^3
• Polarizability: 33.992413 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds