(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

C25H18Cl2F2N2O4S — CID 46885604

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C25H18Cl2F2N2O4S/c1-14-19-4-2-3-15(24(19)31(25(14)33)13-16-5-7-17(26)11-20(16)27)6-10-23(32)30-36(34,35)18-8-9-21(28)22(29)12-18/h2-12,14H,13H2,1H3,(H,30,32)/b10-6+
InChIKeyKFXHQWRXIHSFQV-UXBLZVDNSA-N
MW551.40 g/mol
LogP5.44
Rot. Bonds6

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885604) has the molecular formula C25H18Cl2F2N2O4S and a molecular weight of 551.40 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID46885604
Molecular FormulaC25H18Cl2F2N2O4S
Molecular Weight551.40 g/mol
Exact Mass550.03
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C25H18Cl2F2N2O4S/c1-14-19-4-2-3-15(24(19)31(25(14)33)13-16-5-7-17(26)11-20(16)27)6-10-23(32)30-36(34,35)18-8-9-21(28)22(29)12-18/h2-12,14H,13H2,1H3,(H,30,32)/b10-6+
InChIKeyKFXHQWRXIHSFQV-UXBLZVDNSA-N
XLogP5.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 46885604) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is KFXHQWRXIHSFQV-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H18Cl2F2N2O4S/c1-14-19-4-2-3-15(24(19)31(25(14)33)13-16-5-7-17(26)11-20(16)27)6-10-23(32)30-36(34,35)18-8-9-21(28)22(29)12-18/h2-12,14H,13H2,1H3,(H,30,32)/b10-6+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 551.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).