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

C25H22Cl2F2N2O4S — CID 44571355

IUPAC(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-11-3-5-15(7-10-21(32)30-36(34,35)17-8-9-19(28)20(29)12-17)24(25)31(22(33)13-25)14-16-4-2-6-18(26)23(16)27/h2,4,6-10,12H,3,5,11,13-14H2,1H3,(H,30,32)/b10-7+
InChIKeyXOQTVCQBQJGVFG-JXMROGBWSA-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-(3,4-difluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44571355) 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-(3,4-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-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44571355
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-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIInChI=1S/C25H22Cl2F2N2O4S/c1-25-11-3-5-15(7-10-21(32)30-36(34,35)17-8-9-19(28)20(29)12-17)24(25)31(22(33)13-25)14-16-4-2-6-18(26)23(16)27/h2,4,6-10,12H,3,5,11,13-14H2,1H3,(H,30,32)/b10-7+
InChIKeyXOQTVCQBQJGVFG-JXMROGBWSA-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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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-(3,4-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-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 44571355) is (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-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-(3,4-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-(3,4-difluorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(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-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is XOQTVCQBQJGVFG-JXMROGBWSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4S/c1-25-11-3-5-15(7-10-21(32)30-36(34,35)17-8-9-19(28)20(29)12-17)24(25)31(22(33)13-25)14-16-4-2-6-18(26)23(16)27/h2,4,6-10,12H,3,5,11,13-14H2,1H3,(H,30,32)/b10-7+.
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-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(3,4-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-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44571355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).