methyl 3-(piperidin-4-yl)-1H-indole-5-carboxylate

• ChemBase ID: 282559
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(c2cc(C(=O)OC)ccc2[nH]c1)C1CCNCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(c[nH]2)C1CCNCC1
• InChI: InChI=1S/C15H18N2O2/c1-19-15(18)11-2-3-14-12(8-11)13(9-17-14)10-4-6-16-7-5-10/h2-3,8-10,16-17H,4-7H2,1H3
• InChIKey: QFYYRPPVODLLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-4-yl)-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-(piperidin-4-yl)-1H-indole-5-carboxylate
• Synonyms: methyl 3-(piperidin-4-yl)-1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD18089664
• PubChem SID: 180668090
• PubChem CID: 21469421

CALCULATED PROPERTIES

• Acid pKa: 16.450212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0384724
• LogD (pH = 7.4): -0.3364223
• Log P: 2.1805496
• Molar Refractivity: 74.5908 cm^3
• Polarizability: 29.891842 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%