(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

C24H16Cl2FN3O3S2 — CID 44594042

IUPAC(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESCc1cn(Cc2cccc(C#N)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C24H16Cl2FN3O3S2/c1-14-12-30(13-16-4-2-3-15(7-16)11-28)23-17(8-18(27)9-19(14)23)5-6-21(31)29-35(32,33)22-10-20(25)24(26)34-22/h2-10,12H,13H2,1H3,(H,29,31)/b6-5+
InChIKeyLQLVCLIJKSFUPI-AATRIKPKSA-N
MW548.45 g/mol
LogP5.90
Rot. Bonds6

About (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 44594042) has the molecular formula C24H16Cl2FN3O3S2 and a molecular weight of 548.45 g/mol. Its IUPAC name is (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
PubChem CID44594042
Molecular FormulaC24H16Cl2FN3O3S2
Molecular Weight548.45 g/mol
Exact Mass547.00
IUPAC Name(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
SMILESCc1cn(Cc2cccc(C#N)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C24H16Cl2FN3O3S2/c1-14-12-30(13-16-4-2-3-15(7-16)11-28)23-17(8-18(27)9-19(14)23)5-6-21(31)29-35(32,33)22-10-20(25)24(26)34-22/h2-10,12H,13H2,1H3,(H,29,31)/b6-5+
InChIKeyLQLVCLIJKSFUPI-AATRIKPKSA-N
XLogP5.90
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 44594042) is (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is Cc1cn(Cc2cccc(C#N)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12.
What is the InChIKey of (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
The InChIKey is LQLVCLIJKSFUPI-AATRIKPKSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O3S2/c1-14-12-30(13-16-4-2-3-15(7-16)11-28)23-17(8-18(27)9-19(14)23)5-6-21(31)29-35(32,33)22-10-20(25)24(26)34-22/h2-10,12H,13H2,1H3,(H,29,31)/b6-5+.
What are the key properties of (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?
(E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 548.45 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 44594042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).