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

C26H22Cl2F2N2O6S — CID 44570910

IUPACmethyl 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
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C26H22Cl2F2N2O6S/c1-38-25(35)26-10-2-3-15(5-9-22(33)31-39(36,37)18-7-8-20(29)21(30)12-18)24(26)32(23(34)13-26)14-16-4-6-17(27)11-19(16)28/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,33)/b9-5+
InChIKeyIGEUHHUJOARYEG-WEVVVXLNSA-N
MW599.44 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 44570910) has the molecular formula C26H22Cl2F2N2O6S and a molecular weight of 599.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID44570910
Molecular FormulaC26H22Cl2F2N2O6S
Molecular Weight599.44 g/mol
Exact Mass598.05
IUPAC Namemethyl 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
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C26H22Cl2F2N2O6S/c1-38-25(35)26-10-2-3-15(5-9-22(33)31-39(36,37)18-7-8-20(29)21(30)12-18)24(26)32(23(34)13-26)14-16-4-6-17(27)11-19(16)28/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,33)/b9-5+
InChIKeyIGEUHHUJOARYEG-WEVVVXLNSA-N
XLogP4.66
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(2,4-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
methyl 7-(3-(4,5-dichlorothiophene-2-sulfonamido)-3-oxoprop-1-enyl)-1-(3,4-difluorobenzyl)-2-oxo-2,3,3a,4,5,6-hexahydro-1H-indole-3a-carboxylate
CID 44570872
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-fluorophenylsulfonyl)acrylamide
CID 44571319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2.
What is the InChIKey of 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?
The InChIKey is IGEUHHUJOARYEG-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H22Cl2F2N2O6S/c1-38-25(35)26-10-2-3-15(5-9-22(33)31-39(36,37)18-7-8-20(29)21(30)12-18)24(26)32(23(34)13-26)14-16-4-6-17(27)11-19(16)28/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,33)/b9-5+.
What are the key properties of 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?
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 has a molecular weight of 599.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44570910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).