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

C23H18Cl2N2O3S2 — CID 44626975

IUPAC(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C23H18Cl2N2O3S2/c1-15-13-27(14-16-7-9-19(24)20(25)12-16)23-17(4-2-5-18(15)23)8-10-21(28)26-32(29,30)22-6-3-11-31-22/h2-13H,14H2,1H3,(H,26,28)/b10-8+
InChIKeyWVSHSWWJXOFNLI-CSKARUKUSA-N
MW505.45 g/mol
LogP5.88
Rot. Bonds6

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

(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626975) has the molecular formula C23H18Cl2N2O3S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626975
Molecular FormulaC23H18Cl2N2O3S2
Molecular Weight505.45 g/mol
Exact Mass504.01
IUPAC Name(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C23H18Cl2N2O3S2/c1-15-13-27(14-16-7-9-19(24)20(25)12-16)23-17(4-2-5-18(15)23)8-10-21(28)26-32(29,30)22-6-3-11-31-22/h2-13H,14H2,1H3,(H,26,28)/b10-8+
InChIKeyWVSHSWWJXOFNLI-CSKARUKUSA-N
XLogP5.88
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.88
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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Related Compounds

DG-041
CID 11296282
4,5-Dichlorothiophene-2-sulfonic Acid{(E)-3-[1-(3-Cyanobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl]acryloyl}amide
CID 44594042
N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-1H-indol-5-yl]thiophene-2-sulfonamide
CID 44534147
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(5-fluoro-1-(4-fluorobenzyl)-3-methyl-1H-indol-7-yl)acrylamide
CID 44570995
(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626787
Thiophene-2-sulfonic Acid [(E)-3-(1-Benzyl-1H-indol-7-yl)acryloyl]amide
CID 44626788
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877
(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626878
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626879
(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626880
(E)-N-thiophen-2-ylsulfonyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
CID 44626976
(E)-N-thiophen-2-ylsulfonyl-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-7-yl]prop-2-enamide
CID 44626977

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626975) is (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12.
What is the InChIKey of (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is WVSHSWWJXOFNLI-CSKARUKUSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S2/c1-15-13-27(14-16-7-9-19(24)20(25)12-16)23-17(4-2-5-18(15)23)8-10-21(28)26-32(29,30)22-6-3-11-31-22/h2-13H,14H2,1H3,(H,26,28)/b10-8+.
What are the key properties of (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 505.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-dichlorophenyl)methyl]-3-methylindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).