1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35259
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(c(n(c(c1)C)CCc1c[nH]c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H18N2O2/c1-11-9-15(17(20)21)12(2)19(11)8-7-13-10-18-16-6-4-3-5-14(13)16/h3-6,9-10,18H,7-8H2,1-2H3,(H,20,21)
• InChIKey: RHHQMBPGVOBYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07800638
• PubChem SID: 160998566
• PubChem CID: 5311556

CALCULATED PROPERTIES

• Acid pKa: 3.3911762
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3493985
• LogD (pH = 7.4): 0.04027877
• Log P: 3.4454079
• Molar Refractivity: 83.7232 cm^3
• Polarizability: 32.22136 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false