3-[(1-acetyl-2,3-dihydro-1H-indol-7-yl)carbamoyl]propanoic acid

• ChemBase ID: 12337
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=O)(CCC(=O)Nc1cccc2CCN(c12)C(=O)C)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc2c1N(CC2)C(=O)C
• InChI: InChI=1S/C14H16N2O4/c1-9(17)16-8-7-10-3-2-4-11(14(10)16)15-12(18)5-6-13(19)20/h2-4H,5-8H2,1H3,(H,15,18)(H,19,20)
• InChIKey: ROCYRFIEWHKAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetyl-2,3-dihydro-1H-indol-7-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-acetyl-2,3-dihydroindol-7-yl)carbamoyl]propanoic acid
• Synonyms: 4-[(1-Acetyl-2,3-dihydro-1H-indol-7-yl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 394654-07-0
• MDL Number: MFCD00232838
• PubChem SID: 160975644
• PubChem CID: 2761124

CALCULATED PROPERTIES

• Acid pKa: 3.9000382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4281746
• LogD (pH = 7.4): -3.036089
• Log P: 0.17748387
• Molar Refractivity: 73.1028 cm^3
• Polarizability: 27.30195 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false