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

C25H22Cl2F2N2O4S — CID 44571321

IUPAC(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-9-3-5-15(7-8-21(32)30-36(34,35)19-11-17(28)10-18(29)12-19)24(25)31(22(33)13-25)14-16-4-2-6-20(26)23(16)27/h2,4,6-8,10-12H,3,5,9,13-14H2,1H3,(H,30,32)/b8-7+
InChIKeyRNRVRQLOVQNSIR-BQYQJAHWSA-N
MW555.43 g/mol
LogP5.51
Rot. Bonds6

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

(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44571321) has the molecular formula C25H22Cl2F2N2O4S and a molecular weight of 555.43 g/mol. Its IUPAC name is (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44571321
Molecular FormulaC25H22Cl2F2N2O4S
Molecular Weight555.43 g/mol
Exact Mass554.06
IUPAC Name(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-9-3-5-15(7-8-21(32)30-36(34,35)19-11-17(28)10-18(29)12-19)24(25)31(22(33)13-25)14-16-4-2-6-20(26)23(16)27/h2,4,6-8,10-12H,3,5,9,13-14H2,1H3,(H,30,32)/b8-7+
InChIKeyRNRVRQLOVQNSIR-BQYQJAHWSA-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'}

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Related Compounds

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-(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
3-(1-(2,4-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(3,5-dichlorophenylsulfonyl)acrylamide
CID 44570828
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-(1-(2,3-dichlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571243
3-(1-(3-chlorobenzyl)-3a-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indol-7-yl)-N-(4,5-dichlorothiophen-2-ylsulfonyl)acrylamide
CID 44571245

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide (CID 44571321) is (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2.
What is the InChIKey of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is RNRVRQLOVQNSIR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4S/c1-25-9-3-5-15(7-8-21(32)30-36(34,35)19-11-17(28)10-18(29)12-19)24(25)31(22(33)13-25)14-16-4-2-6-20(26)23(16)27/h2,4,6-8,10-12H,3,5,9,13-14H2,1H3,(H,30,32)/b8-7+.
What are the key properties of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-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-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,5-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44571321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).