2-[3-(3-acetyl-1H-indol-1-yl)propanamido]acetic acid

• ChemBase ID: 223650
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCC(=O)O)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCC(=O)O
• InChI: InChI=1S/C15H16N2O4/c1-10(18)12-9-17(13-5-3-2-4-11(12)13)7-6-14(19)16-8-15(20)21/h2-5,9H,6-8H2,1H3,(H,16,19)(H,20,21)
• InChIKey: IYGMFVPNVDSGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-acetyl-1H-indol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [3-(3-acetylindol-1-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164279560
• PubChem CID: 49652388

CALCULATED PROPERTIES

• Acid pKa: 3.80228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2369499
• LogD (pH = 7.4): -2.79829
• Log P: 0.4630442
• Molar Refractivity: 76.0315 cm^3
• Polarizability: 30.207685 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds