2-[1-(1H-indol-3-yl)ethylidene]propanedioic acid

• ChemBase ID: 54983
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C(=O)(C(=C(C)c1c[nH]c2c1cccc2)C(=O)O)O
• Canonical SMILES: OC(=O)C(=C(c1c[nH]c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-7(11(12(15)16)13(17)18)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H,15,16)(H,17,18)
• InChIKey: DLICVCMABOEGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indol-3-yl)ethylidene]propanedioic acid
• IUPAC Traditional name: 2-[1-(1H-indol-3-yl)ethylidene]propanedioic acid
• Synonyms: 2-(1-(1H-Indol-3-yl)ethylidene)malonic acid

Database IDs

• MDL Number: MFCD19442215
• PubChem SID: 162059746
• PubChem CID: 56773444

CALCULATED PROPERTIES

• Acid pKa: 3.2387302
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2354249
• LogD (pH = 7.4): -4.2110515
• Log P: 2.121486
• Molar Refractivity: 64.5027 cm^3
• Polarizability: 25.591671 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%