N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide hydrochloridyl

• ChemBase ID: 154397
• Molecular Formular: C22H25ClN3O
• Molecular Mass: 382.9064
• Monoisotopic Mass: 382.16861512
• SMILES: c1ccc(cc1)C(=O)NC1CCN(CC1)CCc1c[nH]c2c1cccc2.[Cl]
• Canonical SMILES: O=C(c1ccccc1)NC1CCN(CC1)CCc1c[nH]c2c1cccc2.[Cl]
• InChI: InChI=1S/C22H25N3O.Cl/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21;/h1-9,16,19,23H,10-15H2,(H,24,26)
• InChIKey: NZEVFUHXTSASST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide hydrochloridyl
• IUPAC Traditional name: indoramin hydrochloridyl
• Synonyms: N-[1-[2-(1H-Indol-3-yl)ethyl]-4-piperidinyl] benzamide hydrochloride; Indoramin hydrochloride

Database IDs

• CAS Number: 38821-52-2
• EC Number: 254-136-2
• MDL Number: MFCD00242842
• PubChem SID: 162248536; 24724512
• PubChem CID: 16078979

CALCULATED PROPERTIES

• Acid pKa: 15.0932455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.012710317
• LogD (pH = 7.4): 1.582501
• Log P: 3.1862645
• Molar Refractivity: 105.9383 cm^3
• Polarizability: 41.627026 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~24 mg/mL; H2O: insoluble
• Apperance: white to off-white solid

Safety Information

• RTECS: CV5396000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H26ClN3O

DETAILS

Sigma Aldrich - I2909

Biochem/physiol Actions
α1-adrenoceptor antagonist.