3-(pyrrolidin-1-ylmethyl)-1H-indole-4-carboxylic acid hydrochloride

• ChemBase ID: 124292
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(c2c(C(=O)O)cccc2[nH]c1)CN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cccc2c1c(c[nH]2)CN1CCCC1.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16;/h3-5,8,15H,1-2,6-7,9H2,(H,17,18);1H
• InChIKey: WVQYMOFFLBBFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)-1H-indole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)-1H-indole-4-carboxylic acid hydrochloride
• Synonyms: 3-(pyrrolidin-1-ylmethyl)-1H-indole-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162218645
• PubChem CID: 51051974

CALCULATED PROPERTIES

• Acid pKa: 3.151798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6554314
• LogD (pH = 7.4): -0.65759933
• Log P: -0.6544333
• Molar Refractivity: 70.4844 cm^3
• Polarizability: 27.87023 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds