ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate

C22H20N2O3 — CID 6186137

IUPACethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-2-26-22(25)17(15-23)14-18-16-24(21-11-7-6-10-20(18)21)12-13-27-19-8-4-3-5-9-19/h3-11,14,16H,2,12-13H2,1H3/b17-14+
InChIKeyQVRSRKDDGRYCFK-SAPNQHFASA-N
MW360.41 g/mol
LogP4.19
Rot. Bonds7

About ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate (PubChem CID 6186137) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
PubChem CID6186137
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C22H20N2O3/c1-2-26-22(25)17(15-23)14-18-16-24(21-11-7-6-10-20(18)21)12-13-27-19-8-4-3-5-9-19/h3-11,14,16H,2,12-13H2,1H3/b17-14+
InChIKeyQVRSRKDDGRYCFK-SAPNQHFASA-N
XLogP4.19
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
(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-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
(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)-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
ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
CID 71553227
1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
CID 1132228

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate (CID 6186137) is ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate?
The InChIKey is QVRSRKDDGRYCFK-SAPNQHFASA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-26-22(25)17(15-23)14-18-16-24(21-11-7-6-10-20(18)21)12-13-27-19-8-4-3-5-9-19/h3-11,14,16H,2,12-13H2,1H3/b17-14+.
What are the key properties of ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 6186137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).