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

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

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (PubChem CID 44570667) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
PubChem CID	44570667
Molecular Formula	C25H23F3N2O4S
Molecular Weight	504.53 g/mol
Exact Mass	504.13
IUPAC Name	(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
SMILES	CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)cc1)C(=O)C2
InChI	InChI=1S/C25H23F3N2O4S/c1-25-12-2-3-17(24(25)30(23(32)14-25)15-16-4-7-18(26)8-5-16)6-11-22(31)29-35(33,34)19-9-10-20(27)21(28)13-19/h4-11,13H,2-3,12,14-15H2,1H3,(H,29,31)/b11-6+
InChIKey	KWSLUGGHBJDVHK-IZZDOVSWSA-N
XLogP	4.34
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (CID 44570667) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)cc1)C(=O)C2.

What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?

The InChIKey is KWSLUGGHBJDVHK-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-25-12-2-3-17(24(25)30(23(32)14-25)15-16-4-7-18(26)8-5-16)6-11-22(31)29-35(33,34)19-9-10-20(27)21(28)13-19/h4-11,13H,2-3,12,14-15H2,1H3,(H,29,31)/b11-6+.

What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide has a molecular weight of 504.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44570667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).