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

C25H22F4N2O4S — CID 44570666

IUPAC(E)-3-[1-[(3,4-difluorophenyl)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(F)c(F)c1)C(=O)C2
InChIInChI=1S/C25H22F4N2O4S/c1-25-10-2-3-16(5-9-22(32)30-36(34,35)17-6-8-19(27)21(29)12-17)24(25)31(23(33)13-25)14-15-4-7-18(26)20(28)11-15/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+
InChIKeyHQYWCTNHMZXESG-WEVVVXLNSA-N
MW522.52 g/mol
LogP4.48
Rot. Bonds6

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

(E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44570666) has the molecular formula C25H22F4N2O4S and a molecular weight of 522.52 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44570666
Molecular FormulaC25H22F4N2O4S
Molecular Weight522.52 g/mol
Exact Mass522.12
IUPAC Name(E)-3-[1-[(3,4-difluorophenyl)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(F)c(F)c1)C(=O)C2
InChIInChI=1S/C25H22F4N2O4S/c1-25-10-2-3-16(5-9-22(32)30-36(34,35)17-6-8-19(27)21(29)12-17)24(25)31(23(33)13-25)14-15-4-7-18(26)20(28)11-15/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+
InChIKeyHQYWCTNHMZXESG-WEVVVXLNSA-N
XLogP4.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.48
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-[(3,4-difluorophenyl)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-(3,4-difluorobenzyl)-2-oxoindolin-7-yl)-N-(3,4-difluorophenylsulfonyl)acrylamide
CID 46885502
3-(1-(3,4-difluorobenzyl)-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 46885538
4-({[(4-fluorophenyl)sulfonyl]amino}methyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 3242429
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
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
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
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)propanamide
CID 44570870
3-((3aR,7S,7aR)-1-(3,4-difluorobenzyl)-3a-methyl-2-oxooctahydro-1H-indol-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)propanamide
CID 44570871
3-(1-(3,4-difluorobenzyl)-3-methyl-2-oxoindolin-7-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 44570950

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 44570666) is (E)-3-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(F)c(F)c1)C(=O)C2.
What is the InChIKey of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is HQYWCTNHMZXESG-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H22F4N2O4S/c1-25-10-2-3-16(5-9-22(32)30-36(34,35)17-6-8-19(27)21(29)12-17)24(25)31(23(33)13-25)14-15-4-7-18(26)20(28)11-15/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+.
What are the key properties of (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 522.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44570666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).