3-(pyrrolidin-1-ylmethyl)-1H-indole-5-carboxylic acid

• ChemBase ID: 123099
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c2cc(C(=O)O)ccc2[nH]c1)CN1CCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(c[nH]2)CN1CCCC1
• InChI: InChI=1S/C14H16N2O2/c17-14(18)10-3-4-13-12(7-10)11(8-15-13)9-16-5-1-2-6-16/h3-4,7-8,15H,1-2,5-6,9H2,(H,17,18)
• InChIKey: LXYZCSJJBICKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)-1H-indole-5-carboxylic acid
• Synonyms: 3-(pyrrolidin-1-ylmethyl)-1H-indole-5-carboxylic acid

Database IDs

• PubChem SID: 162217452
• PubChem CID: 42580962

CALCULATED PROPERTIES

• Acid pKa: 3.6864576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65908295
• LogD (pH = 7.4): -0.65576893
• Log P: -0.6545908
• Molar Refractivity: 70.4844 cm^3
• Polarizability: 27.864258 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true