[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

C20H15ClN2O3S — CID 7712947

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C20H15ClN2O3S/c21-19-8-7-18(27-19)17(24)13-26-20(25)9-6-14-12-23(11-3-10-22)16-5-2-1-4-15(14)16/h1-2,4-9,12H,3,11,13H2/b9-6+
InChIKeyBSABRWABINZXQY-RMKNXTFCSA-N
MW398.87 g/mol
LogP4.71
Rot. Bonds7

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (PubChem CID 7712947) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
PubChem CID7712947
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)s2)c2ccccc21
InChIInChI=1S/C20H15ClN2O3S/c21-19-8-7-18(27-19)17(24)13-26-20(25)9-6-14-12-23(11-3-10-22)16-5-2-1-4-15(14)16/h1-2,4-9,12H,3,11,13H2/b9-6+
InChIKeyBSABRWABINZXQY-RMKNXTFCSA-N
XLogP4.71
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712928
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
CID 39736500
imidazo[1,2-a]pyridin-2-ylmethyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712856
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 86902684
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(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-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (CID 7712947) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is N#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccc(Cl)s2)c2ccccc21.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The InChIKey is BSABRWABINZXQY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-19-8-7-18(27-19)17(24)13-26-20(25)9-6-14-12-23(11-3-10-22)16-5-2-1-4-15(14)16/h1-2,4-9,12H,3,11,13H2/b9-6+.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate has a molecular weight of 398.87 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 7712947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).