(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C22H16Cl2N2O3S2 — CID 44626877

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H16Cl2N2O3S2/c23-18-8-6-17(19(24)13-18)14-26-11-10-16-4-1-3-15(22(16)26)7-9-20(27)25-31(28,29)21-5-2-12-30-21/h1-13H,14H2,(H,25,27)/b9-7+
InChIKeyUQEWWXSQAINMCT-VQHVLOKHSA-N
MW491.42 g/mol
LogP5.58
Rot. Bonds6

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626877) has the molecular formula C22H16Cl2N2O3S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626877
Molecular FormulaC22H16Cl2N2O3S2
Molecular Weight491.42 g/mol
Exact Mass490.00
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H16Cl2N2O3S2/c23-18-8-6-17(19(24)13-18)14-26-11-10-16-4-1-3-15(22(16)26)7-9-20(27)25-31(28,29)21-5-2-12-30-21/h1-13H,14H2,(H,25,27)/b9-7+
InChIKeyUQEWWXSQAINMCT-VQHVLOKHSA-N
XLogP5.58
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626877) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is UQEWWXSQAINMCT-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S2/c23-18-8-6-17(19(24)13-18)14-26-11-10-16-4-1-3-15(22(16)26)7-9-20(27)25-31(28,29)21-5-2-12-30-21/h1-13H,14H2,(H,25,27)/b9-7+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 491.42 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).