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

C23H16Cl4N2O4S2 — CID 46885603

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C23H16Cl4N2O4S2/c1-12-16-4-2-3-13(6-8-19(30)28-35(32,33)20-10-18(26)22(27)34-20)21(16)29(23(12)31)11-14-5-7-15(24)9-17(14)25/h2-10,12H,11H2,1H3,(H,28,30)/b8-6+
InChIKeyWRTGGZZGVVKHGT-SOFGYWHQSA-N
MW590.34 g/mol
LogP6.53
Rot. Bonds6

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 46885603) has the molecular formula C23H16Cl4N2O4S2 and a molecular weight of 590.34 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
PubChem CID46885603
Molecular FormulaC23H16Cl4N2O4S2
Molecular Weight590.34 g/mol
Exact Mass587.93
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C23H16Cl4N2O4S2/c1-12-16-4-2-3-13(6-8-19(30)28-35(32,33)20-10-18(26)22(27)34-20)21(16)29(23(12)31)11-14-5-7-15(24)9-17(14)25/h2-10,12H,11H2,1H3,(H,28,30)/b8-6+
InChIKeyWRTGGZZGVVKHGT-SOFGYWHQSA-N
XLogP6.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.34
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-(1-(2,4-dichlorobenzyl)-2-oxoindolin-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 46885385
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(3,4-difluorobenzyl)-2-oxoindolin-7-yl)acrylamide
CID 46885539
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-(3,4-dichlorophenylsulfonyl)acrylamide
CID 46885649
N-(3-chlorophenylsulfonyl)-3-(1-(2,4-dichlorobenzyl)-3-methyl-2-oxoindolin-7-yl)acrylamide
CID 46885650
3-(1-(2,4-dichlorobenzyl)-3-methyl-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 46885651
5-chloro-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}thiophene-2-sulfonamide
CID 16030927
5-Chloro-N-{[1-(3-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}thiophene-2-sulfonamide
CID 16030959
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

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-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 46885603) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)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-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The InChIKey is WRTGGZZGVVKHGT-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H16Cl4N2O4S2/c1-12-16-4-2-3-13(6-8-19(30)28-35(32,33)20-10-18(26)22(27)34-20)21(16)29(23(12)31)11-14-5-7-15(24)9-17(14)25/h2-10,12H,11H2,1H3,(H,28,30)/b8-6+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 590.34 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).