2-chloro-1-(4-{[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]methyl}piperidin-1-yl)ethanone(CAS No. 54852-17-4)

Details:

【Name】
2-chloro-1-(4-{[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]methyl}piperidin-1-yl)ethanone
【Iupac name】
2-chloro-1-[4-[[2-(1H-indol-2-yl)-1,
3-dioxolan-2-yl]methyl]piperidin-1-yl]ethanone
【CAS Registry number】
54852-17-4
【Synonyms】
2-(2-((1-(Chloroacetyl)-4-piperidinyl)methyl)-1,3-dioxolan-2-yl)-1H-indole
【Molecular Formula】
C19H23ClN2O3 (Products with the same molecular formula)
【Molecular Weight】
362.8505
【Inchi】
InChI=1/C19H23ClN2O3/c20-13-18(23)22-7-5-14(6-8-22)12-19(24-9-10-25-19)17-11-15-3-1-2-4-16(15)21-17/h1-4,11,14,21H,5-10,12-13H2
【Canonical SMILES】
C1CN(CCC1CC2(OCCO2)C3=CC4=CC=CC=C4N3)C(=O)CCl
【MOL File】
54852-17-4.mol
Chemical and Physical Properties
【Density】
1.297g/cm3
【Boiling Point】
576.7°C at 760 mmHg
【Refractive Index】
1.61
【Flash Point】
302.6°C
【Computed Properties】
Molecular Weight:362.85052 [g/mol]
Molecular Formula:C19H23ClN2O3
XLogP3-AA:2.5
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:362.13972
MonoIsotopic Mass:362.13972
Topological Polar Surface Area:54.6
Heavy Atom Count:25
Formal Charge:0
Complexity:475
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:4
Effective Rotor Count:7.2
Conformer Sampling RMSD:0.8
CID Conformer Count:43