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ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}acetate

ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}acetate

CAS: 478258-03-6

Formula: C21H19ClF3N3O3

SMILES: CCOC(=O)C(C(=O)NCCC1=CNC2=CC=CC=C12)C1=C(Cl)C=C(C=N1)C(F)(F)F

IUPAC: ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}acetate

InChI: InChI=1/C21H19ClF3N3O3/c1-2-31-20(30)17(18-15(22)9-13(11-28-18)21(23,24)25)19(29)26-8-7-12-10-27-16-6-4-3-5-14(12)16/h3-6,9-11,17,27H,2,7-8H2,1H3,(H,26,29)

Composition: C (55.58%), H (4.22%), Cl (7.81%), F (12.56%), N (9.26%), O (10.58%)

Molar Mass: 453.85

Atom Count: 50

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 453.1067037
Formal Charge 0
FSP3 0.29
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey VHKFQMZZPLPJST-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 108.6
Topological Polar Surface Area 84.08
Polarizability 42.07
Ring Count 3
Rotatable Bond Count 9

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 478258-03-6 $51.35-$86.31$51.35$63.37$86.31
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