(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

C24H16ClF3N2O4S — CID 44565193

IUPAC(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C24H16ClF3N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-9-19(27)20(28)12-16)24-21(30)3-2-4-22(24)34-15-6-8-18(26)17(25)11-15/h2-13H,1H3,(H,29,31)/b10-5+
InChIKeyOXHRJHPEGGXCMA-BJMVGYQFSA-N
MW520.92 g/mol
LogP5.56
Rot. Bonds6

About (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44565193) has the molecular formula C24H16ClF3N2O4S and a molecular weight of 520.92 g/mol. Its IUPAC name is (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44565193
Molecular FormulaC24H16ClF3N2O4S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Name(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C24H16ClF3N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-9-19(27)20(28)12-16)24-21(30)3-2-4-22(24)34-15-6-8-18(26)17(25)11-15/h2-13H,1H3,(H,29,31)/b10-5+
InChIKeyOXHRJHPEGGXCMA-BJMVGYQFSA-N
XLogP5.56
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 55.56
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

(E)-3-[4-(3,4-dichlorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44564571
(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 44564991
ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
CID 66917796
(Z)-3-(1-methylindol-3-yl)-N-(1-methylpyrazol-4-yl)sulfonylprop-2-enamide
CID 97377835
3-[2-(3,4-dichlorophenoxy)phenyl]-N-hydroxyprop-2-enamide
CID 78137725
3-(2,6-difluorophenyl)-N-(3,4-dimethoxyphenyl)sulfonylprop-2-enamide
CID 91942457
4-(3-chloro-4-fluorophenoxy)-N-methylsulfonylbenzamide
CID 66767262
4-(2,3-dichlorophenoxy)-1-methylindole-3-carbaldehyde
CID 87204536
N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide
CID 23017289
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492
(E)-N-(3-chlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]prop-2-enamide
CID 46885504

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 44565193) is (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is OXHRJHPEGGXCMA-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H16ClF3N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-9-19(27)20(28)12-16)24-21(30)3-2-4-22(24)34-15-6-8-18(26)17(25)11-15/h2-13H,1H3,(H,29,31)/b10-5+.
What are the key properties of (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 520.92 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44565193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).