8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride

• ChemBase ID: 105678
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: Cl.CN1C2CCC1CC(C2)OC(=O)C1C=Nc2c1cccc2
• Canonical SMILES: O=C(C1C=Nc2c1cccc2)OC1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,15H,6-9H2,1H3;1H
• InChIKey: ZAOQBEAHJFSJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
• Synonyms: 3-TROPANYL INDOLE-3-CARBOXYLATE HYDROCHLORIDE

Database IDs

• CAS Number: 89565-68-4
• PubChem SID: 162092656
• PubChem CID: 44134977

CALCULATED PROPERTIES

• Acid pKa: 10.342044
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.295211
• LogD (pH = 7.4): 0.09575427
• Log P: 1.7998394
• Molar Refractivity: 82.5211 cm^3
• Polarizability: 31.391611 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: NL6012500

DETAILS

MP Biomedicals - 02193725

Hydrochloride
A selective 5-HT₃ serotonin receptor antagonist.