(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C25H17Cl2F3N2O4S — CID 46885651

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIInChI=1S/C25H17Cl2F3N2O4S/c1-13-17-4-2-3-14(24(17)32(25(13)34)12-15-5-7-16(26)9-18(15)27)6-8-23(33)31-37(35,36)22-11-20(29)19(28)10-21(22)30/h2-11,13H,12H2,1H3,(H,31,33)/b8-6+
InChIKeyLOXTXYPNYNYQRX-SOFGYWHQSA-N
MW569.39 g/mol
LogP5.58
Rot. Bonds6

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885651) has the molecular formula C25H17Cl2F3N2O4S and a molecular weight of 569.39 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID46885651
Molecular FormulaC25H17Cl2F3N2O4S
Molecular Weight569.39 g/mol
Exact Mass568.02
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIInChI=1S/C25H17Cl2F3N2O4S/c1-13-17-4-2-3-14(24(17)32(25(13)34)12-15-5-7-16(26)9-18(15)27)6-8-23(33)31-37(35,36)22-11-20(29)19(28)10-21(22)30/h2-11,13H,12H2,1H3,(H,31,33)/b8-6+
InChIKeyLOXTXYPNYNYQRX-SOFGYWHQSA-N
XLogP5.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885651) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is LOXTXYPNYNYQRX-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O4S/c1-13-17-4-2-3-14(24(17)32(25(13)34)12-15-5-7-16(26)9-18(15)27)6-8-23(33)31-37(35,36)22-11-20(29)19(28)10-21(22)30/h2-11,13H,12H2,1H3,(H,31,33)/b8-6+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 569.39 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).