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

C25H22Cl4N2O4S — CID 44570828

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-dichlorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl4N2O4S/c1-25-8-2-3-15(5-7-22(32)30-36(34,35)20-10-18(27)9-19(28)11-20)24(25)31(23(33)13-25)14-16-4-6-17(26)12-21(16)29/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+
InChIKeyJWJZYDFHGWHTEZ-FNORWQNLSA-N
MW588.34 g/mol
LogP6.54
Rot. Bonds6

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-dichlorophenyl)sulfonylprop-2-enamide (PubChem CID 44570828) has the molecular formula C25H22Cl4N2O4S and a molecular weight of 588.34 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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfonylprop-2-enamide
PubChem CID44570828
Molecular FormulaC25H22Cl4N2O4S
Molecular Weight588.34 g/mol
Exact Mass586.01
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-dichlorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl4N2O4S/c1-25-8-2-3-15(5-7-22(32)30-36(34,35)20-10-18(27)9-19(28)11-20)24(25)31(23(33)13-25)14-16-4-6-17(26)12-21(16)29/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+
InChIKeyJWJZYDFHGWHTEZ-FNORWQNLSA-N
XLogP6.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 56.54
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

N-(3-chlorophenylsulfonyl)-3-(1-(2,4-dichlorobenzyl)-2-oxoindolin-7-yl)acrylamide
CID 46885343
N-(3-chlorophenylsulfonyl)-3-(1-(2,4-dichlorobenzyl)-3-methyl-2-oxoindolin-7-yl)acrylamide
CID 46885650
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-(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
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 44570712
N-(3,5-dichlorophenylsulfonyl)-3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44570829
methyl 1-[(2,4-dichlorophenyl)methyl]-7-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 44570910
methyl 1-[(2,4-dichlorophenyl)methyl]-2-oxo-7-[(E)-3-oxo-3-[(2,4,5-trifluorophenyl)sulfonylamino]prop-1-enyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 44570911
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571244
N-(5-chlorothiophen-2-ylsulfonyl)-3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571292
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(thiophen-2-ylsulfonyl)acrylamide
CID 44571318
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4-fluorophenylsulfonyl)acrylamide
CID 44571319

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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfonylprop-2-enamide (CID 44570828) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)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-(3,5-dichlorophenyl)sulfonylprop-2-enamide?
The InChIKey is JWJZYDFHGWHTEZ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H22Cl4N2O4S/c1-25-8-2-3-15(5-7-22(32)30-36(34,35)20-10-18(27)9-19(28)11-20)24(25)31(23(33)13-25)14-16-4-6-17(26)12-21(16)29/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+.
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-(3,5-dichlorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-dichlorophenyl)sulfonylprop-2-enamide has a molecular weight of 588.34 g/mol, XLogP of 6.54, 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-(3,5-dichlorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44570828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).