2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C19H17N3OS — CID 5226150

IUPAC2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=C(C#N)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3OS/c1-13-7-9-24-18(13)10-15(11-20)19(23)21-8-6-14-12-22-17-5-3-2-4-16(14)17/h2-5,7,9-10,12,22H,6,8H2,1H3,(H,21,23)
InChIKeyWFRCZOIYFKOEBI-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.80
Rot. Bonds5

About 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 5226150) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID5226150
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1C=C(C#N)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3OS/c1-13-7-9-24-18(13)10-15(11-20)19(23)21-8-6-14-12-22-17-5-3-2-4-16(14)17/h2-5,7,9-10,12,22H,6,8H2,1H3,(H,21,23)
InChIKeyWFRCZOIYFKOEBI-UHFFFAOYSA-N
XLogP3.80
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6106209
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21215975
(E)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110298536
methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 3144057
2-cyano-3-(1H-indol-3-yl)-N-(2-phenylethyl)prop-2-enamide
CID 842168

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 5226150) is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1C=C(C#N)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is WFRCZOIYFKOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13-7-9-24-18(13)10-15(11-20)19(23)21-8-6-14-12-22-17-5-3-2-4-16(14)17/h2-5,7,9-10,12,22H,6,8H2,1H3,(H,21,23).
What are the key properties of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 335.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 5226150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).