2-(piperidin-1-yl)ethyl 1H-indole-3-carboxylate hydrochloride

• ChemBase ID: 153185
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=O)OCCN1CCCCC1.Cl
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C16H20N2O2.ClH/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15;/h2-3,6-7,12,17H,1,4-5,8-11H2;1H
• InChIKey: LYMBEMCUJNDSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)ethyl 1H-indole-3-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-yl)ethyl 1H-indole-3-carboxylate hydrochloride
• Synonyms: 1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride; SB-203186 hydrochloride

Database IDs

• CAS Number: 207572-69-8
• MDL Number: MFCD04037547
• PubChem SID: 162247324; 24278364
• PubChem CID: 9926639

CALCULATED PROPERTIES

• Acid pKa: 12.188174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17823477
• LogD (pH = 7.4): 1.9460827
• Log P: 2.9444954
• Molar Refractivity: 79.3309 cm^3
• Polarizability: 31.827492 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HTR4(3360)

Product Information

• Purity: 99% (HPLC)
• Empirical Formula (Hill Notation): C16H20N2O2 · HCl

DETAILS

Sigma Aldrich - S0443

Biochem/physiol Actions
SB-203186 is a 5-HT4 serotonin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline