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

C25H23F5N2O4S — CID 44570870

IUPAC3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide
SMILESCC12CCCC(CCC(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C25H23F5N2O4S/c1-25-8-2-3-15(24(25)32(23(34)12-25)13-14-4-6-16(26)17(27)9-14)5-7-22(33)31-37(35,36)21-11-19(29)18(28)10-20(21)30/h4,6,9-11H,2-3,5,7-8,12-13H2,1H3,(H,31,33)
InChIKeyXDKFRUVPYYENCA-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.84
Rot. Bonds7

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

3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide (PubChem CID 44570870) has the molecular formula C25H23F5N2O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide
PubChem CID44570870
Molecular FormulaC25H23F5N2O4S
Molecular Weight542.53 g/mol
Exact Mass542.13
IUPAC Name3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide
SMILESCC12CCCC(CCC(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIInChI=1S/C25H23F5N2O4S/c1-25-8-2-3-15(24(25)32(23(34)12-25)13-14-4-6-16(26)17(27)9-14)5-7-22(33)31-37(35,36)21-11-19(29)18(28)10-20(21)30/h4,6,9-11H,2-3,5,7-8,12-13H2,1H3,(H,31,33)
InChIKeyXDKFRUVPYYENCA-UHFFFAOYSA-N
XLogP4.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
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-((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-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4-fluorophenylsulfonyl)acrylamide
CID 44571319
3-(1-(3,4-difluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(3,5-difluorophenylsulfonyl)acrylamide
CID 44571320
3-(1-(2,3-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(3,5-difluorophenylsulfonyl)acrylamide
CID 44571321
N-(3,5-difluorophenylsulfonyl)-3-(1-(4-fluorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)acrylamide
CID 44571352

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide (CID 44570870) is 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide is CC12CCCC(CCC(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide?
The InChIKey is XDKFRUVPYYENCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N2O4S/c1-25-8-2-3-15(24(25)32(23(34)12-25)13-14-4-6-16(26)17(27)9-14)5-7-22(33)31-37(35,36)21-11-19(29)18(28)10-20(21)30/h4,6,9-11H,2-3,5,7-8,12-13H2,1H3,(H,31,33).
What are the key properties of 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide?
3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide has a molecular weight of 542.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 44570870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).