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

• ChemBase ID: 223329
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCCC(=O)O)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCCC(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-11(19)13-10-18(14-5-3-2-4-12(13)14)9-7-15(20)17-8-6-16(21)22/h2-5,10H,6-9H2,1H3,(H,17,20)(H,21,22)
• InChIKey: PYVRKCMPZKODIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279239
• PubChem CID: 49652141

CALCULATED PROPERTIES

• Acid pKa: 4.3183856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5072982
• LogD (pH = 7.4): -2.2494748
• Log P: 0.7000569
• Molar Refractivity: 80.7309 cm^3
• Polarizability: 32.045574 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds