2-[3-(pyrrolidin-1-ylmethyl)-1H-indol-1-yl]acetic acid; acetic acid

• ChemBase ID: 31458
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(cc(c2c1cccc2)CN1CCCC1)CC(=O)O.O=C(O)C
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)CN1CCCC1.CC(=O)O
• InChI: InChI=1S/C15H18N2O2.C2H4O2/c18-15(19)11-17-10-12(9-16-7-3-4-8-16)13-5-1-2-6-14(13)17;1-2(3)4/h1-2,5-6,10H,3-4,7-9,11H2,(H,18,19);1H3,(H,3,4)
• InChIKey: AXKMGTVCIFMOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-1-ylmethyl)-1H-indol-1-yl]acetic acid; acetic acid
• IUPAC Traditional name: [3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid; acetic acid
• Synonyms: (3-Pyrrolidin-1-ylmethyl-indol-1-yl)-acetic acid acetate

Database IDs

• MDL Number: MFCD11506577
• PubChem SID: 160994765
• PubChem CID: 46736509

CALCULATED PROPERTIES

• Acid pKa: 4.2140064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6272583
• LogD (pH = 7.4): -0.6114336
• Log P: -0.61052895
• Molar Refractivity: 74.2095 cm^3
• Polarizability: 29.733362 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false