(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C20H16FN3O3S — CID 86997777

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C20H16FN3O3S/c21-16-7-9-17(10-8-16)28(26,27)23-20(25)11-6-15-14-24(13-3-12-22)19-5-2-1-4-18(15)19/h1-2,4-11,14H,3,13H2,(H,23,25)/b11-6+
InChIKeyHJWDQDRQLUDGSZ-IZZDOVSWSA-N
MW397.43 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 86997777) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID86997777
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESN#CCCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C20H16FN3O3S/c21-16-7-9-17(10-8-16)28(26,27)23-20(25)11-6-15-14-24(13-3-12-22)19-5-2-1-4-18(15)19/h1-2,4-11,14H,3,13H2,(H,23,25)/b11-6+
InChIKeyHJWDQDRQLUDGSZ-IZZDOVSWSA-N
XLogP3.21
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.21
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-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
CID 55971582
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 86997777) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is N#CCCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is HJWDQDRQLUDGSZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c21-16-7-9-17(10-8-16)28(26,27)23-20(25)11-6-15-14-24(13-3-12-22)19-5-2-1-4-18(15)19/h1-2,4-11,14H,3,13H2,(H,23,25)/b11-6+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 397.43 g/mol, XLogP of 3.21, 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-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 86997777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).