2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide

C21H19N3O2 — CID 827856

IUPAC2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cn(CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19N3O2/c1-23-21(25)16(14-22)13-17-15-24(20-10-6-5-9-19(17)20)11-12-26-18-7-3-2-4-8-18/h2-10,13,15H,11-12H2,1H3,(H,23,25)
InChIKeyORGLNQAAMUJCOB-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.37
Rot. Bonds6

About 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide

2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide (PubChem CID 827856) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
PubChem CID827856
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cn(CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19N3O2/c1-23-21(25)16(14-22)13-17-15-24(20-10-6-5-9-19(17)20)11-12-26-18-7-3-2-4-8-18/h2-10,13,15H,11-12H2,1H3,(H,23,25)
InChIKeyORGLNQAAMUJCOB-UHFFFAOYSA-N
XLogP3.37
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 1132149
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912779
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 171333704
(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 170916389
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332021

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide (CID 827856) is 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide is CNC(=O)C(C#N)=Cc1cn(CCOc2ccccc2)c2ccccc12.
What is the InChIKey of 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide?
The InChIKey is ORGLNQAAMUJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-23-21(25)16(14-22)13-17-15-24(20-10-6-5-9-19(17)20)11-12-26-18-7-3-2-4-8-18/h2-10,13,15H,11-12H2,1H3,(H,23,25).
What are the key properties of 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide?
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 827856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).