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

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

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (PubChem CID 44571290) has the molecular formula C23H21Cl2FN2O4S2 and a molecular weight of 543.47 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
PubChem CID	44571290
Molecular Formula	C23H21Cl2FN2O4S2
Molecular Weight	543.47 g/mol
Exact Mass	542.03
IUPAC Name	(E)-N-(4,5-dichlorothiophen-2-yl)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)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)cc1)C(=O)C2
InChI	InChI=1S/C23H21Cl2FN2O4S2/c1-23-10-2-3-15(6-9-18(29)27-34(31,32)20-11-17(24)22(25)33-20)21(23)28(19(30)12-23)13-14-4-7-16(26)8-5-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,27,29)/b9-6+
InChIKey	SVYTZGMSQWNSMW-RMKNXTFCSA-N
XLogP	5.43
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4,5-dichlorothiophen-2-yl)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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(4-fluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (CID 44571290) is (E)-N-(4,5-dichlorothiophen-2-yl)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-(4,5-dichlorothiophen-2-yl)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-(4,5-dichlorothiophen-2-yl)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)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)cc1)C(=O)C2.

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

The InChIKey is SVYTZGMSQWNSMW-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4S2/c1-23-10-2-3-15(6-9-18(29)27-34(31,32)20-11-17(24)22(25)33-20)21(23)28(19(30)12-23)13-14-4-7-16(26)8-5-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,27,29)/b9-6+.

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

(E)-N-(4,5-dichlorothiophen-2-yl)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 543.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,5-dichlorothiophen-2-yl)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 44571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).