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1141080-15-0 | 2H-Indol-2-one, 5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-
CAS No: 1141080-15-0 Catalog No: AG000ALB MDL No:MFCD22571548
Product Description
Catalog Number:
AG000ALB
Chemical Name:
2H-Indol-2-one, 5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-5-yl)-
CAS Number:
1141080-15-0
Molecular Formula:
C22H16ClFN6O
Molecular Weight:
434.8534
MDL Number:
MFCD22571548
IUPAC Name:
5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
InChI:
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)
InChI Key:
OABSWPUPIHULMQ-UHFFFAOYSA-N
SMILES:
O=C1N(c2ncn[nH]2)c2c(C1(C)Cc1cncnc1)cc(cc2)c1ccc(c(c1)Cl)F
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.106g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
434.859g/mol
Monoisotopic Mass:
434.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Characterization of the substituted N-triazole oxindole TROX-1, a small-molecule, state-dependent inhibitor of Ca(V)2 calcium channels. | Molecular pharmacology 20120301 |
| Analgesic effects of a substituted N-triazole oxindole (TROX-1), a state-dependent, voltage-gated calcium channel 2 blocker. | The Journal of pharmacology and experimental therapeutics 20100801 |
| American Chemical Society--238th National Meeting & Exposition. Developments in medicinal chemistry: part 1. 16-20 August 2009, Washington DC, USA. | IDrugs : the investigational drugs journal 20091001 |
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