(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide

C22H20ClN3OS — CID 39736500

IUPAC(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20ClN3OS/c1-2-13-26(16-18-9-10-21(23)28-18)22(27)11-8-17-15-25(14-5-12-24)20-7-4-3-6-19(17)20/h2-4,6-11,15H,1,5,13-14,16H2/b11-8+
InChIKeyHUVMMDBODJWSPX-DHZHZOJOSA-N
MW409.94 g/mol
LogP5.50
Rot. Bonds8

About (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide

(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 39736500) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
PubChem CID39736500
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20ClN3OS/c1-2-13-26(16-18-9-10-21(23)28-18)22(27)11-8-17-15-25(14-5-12-24)20-7-4-3-6-19(17)20/h2-4,6-11,15H,1,5,13-14,16H2/b11-8+
InChIKeyHUVMMDBODJWSPX-DHZHZOJOSA-N
XLogP5.50
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712947
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 55329898
(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 137309635
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 34577313
N-[(5-chlorothiophen-2-yl)methyl]-3-(4-oxocinnolin-1-yl)-N-prop-2-enylpropanamide
CID 51254845
3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide (CID 39736500) is (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide is C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is HUVMMDBODJWSPX-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-2-13-26(16-18-9-10-21(23)28-18)22(27)11-8-17-15-25(14-5-12-24)20-7-4-3-6-19(17)20/h2-4,6-11,15H,1,5,13-14,16H2/b11-8+.
What are the key properties of (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide?
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 409.94 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 39736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).