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

C26H21Cl2F3N2O6S — CID 44570911

IUPACmethyl 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
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C26H21Cl2F3N2O6S/c1-39-25(36)26-8-2-3-14(24(26)33(23(35)12-26)13-15-4-6-16(27)9-17(15)28)5-7-22(34)32-40(37,38)21-11-19(30)18(29)10-20(21)31/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,32,34)/b7-5+
InChIKeyZZYXUIGTJOVULJ-FNORWQNLSA-N
MW617.43 g/mol
LogP4.80
Rot. Bonds7

About 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

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 (PubChem CID 44570911) has the molecular formula C26H21Cl2F3N2O6S and a molecular weight of 617.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID44570911
Molecular FormulaC26H21Cl2F3N2O6S
Molecular Weight617.43 g/mol
Exact Mass616.04
IUPAC Namemethyl 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
SMILESCOC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIInChI=1S/C26H21Cl2F3N2O6S/c1-39-25(36)26-8-2-3-14(24(26)33(23(35)12-26)13-15-4-6-16(27)9-17(15)28)5-7-22(34)32-40(37,38)21-11-19(30)18(29)10-20(21)31/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,32,34)/b7-5+
InChIKeyZZYXUIGTJOVULJ-FNORWQNLSA-N
XLogP4.80
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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]-7-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 44570910
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]-2-oxo-7-[(E)-3-oxo-3-[(2,4,5-trifluorophenyl)sulfonylamino]prop-1-enyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2.
What is the InChIKey of 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?
The InChIKey is ZZYXUIGTJOVULJ-FNORWQNLSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O6S/c1-39-25(36)26-8-2-3-14(24(26)33(23(35)12-26)13-15-4-6-16(27)9-17(15)28)5-7-22(34)32-40(37,38)21-11-19(30)18(29)10-20(21)31/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,32,34)/b7-5+.
What are the key properties of 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?
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 has a molecular weight of 617.43 g/mol, XLogP of 4.80, 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]-2-oxo-7-[(E)-3-oxo-3-[(2,4,5-trifluorophenyl)sulfonylamino]prop-1-enyl]-3,4,5,6-tetrahydroindole-3a-carboxylate is sourced from PubChem (CID 44570911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).