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

About (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

(E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 44571206) has the molecular formula C27H24Cl2N2O4S2 and a molecular weight of 575.54 g/mol. Its IUPAC name is (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name	(E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
PubChem CID	44571206
Molecular Formula	C27H24Cl2N2O4S2
Molecular Weight	575.54 g/mol
Exact Mass	574.06
IUPAC Name	(E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILES	CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc3ccccc3c1)C(=O)C2
InChI	InChI=1S/C27H24Cl2N2O4S2/c1-27-12-4-7-19(10-11-22(32)30-37(34,35)24-14-21(28)26(29)36-24)25(27)31(23(33)15-27)16-17-8-9-18-5-2-3-6-20(18)13-17/h2-3,5-6,8-11,13-14H,4,7,12,15-16H2,1H3,(H,30,32)/b11-10+
InChIKey	HRHVVNHNDMQNFZ-ZHACJKMWSA-N
XLogP	6.45
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	6.45
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)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 44571206) is (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc3ccccc3c1)C(=O)C2.

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

The InChIKey is HRHVVNHNDMQNFZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S2/c1-27-12-4-7-19(10-11-22(32)30-37(34,35)24-14-21(28)26(29)36-24)25(27)31(23(33)15-27)16-17-8-9-18-5-2-3-6-20(18)13-17/h2-3,5-6,8-11,13-14H,4,7,12,15-16H2,1H3,(H,30,32)/b11-10+.

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

(E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 575.54 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 44571206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).