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

C25H22Cl2F2N2O4S — CID 44570665

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-10-2-3-15(5-9-22(32)30-36(34,35)18-7-8-20(28)21(29)12-18)24(25)31(23(33)13-25)14-16-4-6-17(26)11-19(16)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+
InChIKeyOMPOVMJOUCCMBE-WEVVVXLNSA-N
MW555.43 g/mol
LogP5.51
Rot. Bonds6

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44570665) has the molecular formula C25H22Cl2F2N2O4S and a molecular weight of 555.43 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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44570665
Molecular FormulaC25H22Cl2F2N2O4S
Molecular Weight555.43 g/mol
Exact Mass554.06
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-10-2-3-15(5-9-22(32)30-36(34,35)18-7-8-20(28)21(29)12-18)24(25)31(23(33)13-25)14-16-4-6-17(26)11-19(16)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+
InChIKeyOMPOVMJOUCCMBE-WEVVVXLNSA-N
XLogP5.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571289
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-(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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 44570665) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=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-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is OMPOVMJOUCCMBE-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4S/c1-25-10-2-3-15(5-9-22(32)30-36(34,35)18-7-8-20(28)21(29)12-18)24(25)31(23(33)13-25)14-16-4-6-17(26)11-19(16)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+.
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-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 555.43 g/mol, XLogP of 5.51, 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-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44570665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).