(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C25H23Cl2FN2O4S — CID 44571319

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H23Cl2FN2O4S/c1-25-12-2-3-16(5-11-22(31)29-35(33,34)20-9-7-19(28)8-10-20)24(25)30(23(32)14-25)15-17-4-6-18(26)13-21(17)27/h4-11,13H,2-3,12,14-15H2,1H3,(H,29,31)/b11-5+
InChIKeyXVSPJYJCRHKYOC-VZUCSPMQSA-N
MW537.44 g/mol
LogP5.37
Rot. Bonds6

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 44571319) has the molecular formula C25H23Cl2FN2O4S and a molecular weight of 537.44 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID44571319
Molecular FormulaC25H23Cl2FN2O4S
Molecular Weight537.44 g/mol
Exact Mass536.07
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H23Cl2FN2O4S/c1-25-12-2-3-16(5-11-22(31)29-35(33,34)20-9-7-19(28)8-10-20)24(25)30(23(32)14-25)15-17-4-6-18(26)13-21(17)27/h4-11,13H,2-3,12,14-15H2,1H3,(H,29,31)/b11-5+
InChIKeyXVSPJYJCRHKYOC-VZUCSPMQSA-N
XLogP5.37
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-(2,4-dichlorobenzyl)-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 46885384
3-(1-(2,4-dichlorobenzyl)-2-oxoindolin-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 46885385
3-(1-(2,4-dichlorobenzyl)-3-methyl-2-oxoindolin-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 46885604
3-(1-(2,4-dichlorobenzyl)-3-methyl-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 46885651
3-(1-(2,4-dichlorobenzyl)-3,3-difluoro-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 46885786
3-(1-(2,4-dichlorobenzyl)-3,3-difluoro-2-oxoindolin-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 46885837
3-(1-(2,4-dichlorobenzyl)-3,3-difluoro-2-oxoindolin-7-yl)-N-(4-fluorophenylsulfonyl)acrylamide
CID 46885881
3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 25195248
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 44570665
3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 44570666
N-(3,4-difluorophenylsulfonyl)-3-(1-(4-fluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44570667
3-(1-(2,3-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 44570668

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 44571319) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is XVSPJYJCRHKYOC-VZUCSPMQSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O4S/c1-25-12-2-3-16(5-11-22(31)29-35(33,34)20-9-7-19(28)8-10-20)24(25)30(23(32)14-25)15-17-4-6-18(26)13-21(17)27/h4-11,13H,2-3,12,14-15H2,1H3,(H,29,31)/b11-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 537.44 g/mol, XLogP of 5.37, 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]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).