methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

C25H25N3O5 — CID 3144057

IUPACmethyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCC(=O)OC
InChIInChI=1S/C25H25N3O5/c1-3-32-23-13-17(8-9-22(23)33-16-24(29)31-2)12-19(14-26)25(30)27-11-10-18-15-28-21-7-5-4-6-20(18)21/h4-9,12-13,15,28H,3,10-11,16H2,1-2H3,(H,27,30)
InChIKeyMUGPBGIWAIUWSH-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.38
Rot. Bonds10

About methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 3144057) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID3144057
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCC(=O)OC
InChIInChI=1S/C25H25N3O5/c1-3-32-23-13-17(8-9-22(23)33-16-24(29)31-2)12-19(14-26)25(30)27-11-10-18-15-28-21-7-5-4-6-20(18)21/h4-9,12-13,15,28H,3,10-11,16H2,1-2H3,(H,27,30)
InChIKeyMUGPBGIWAIUWSH-UHFFFAOYSA-N
XLogP3.38
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
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
3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3672473
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124601089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (CID 3144057) is methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is MUGPBGIWAIUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-32-23-13-17(8-9-22(23)33-16-24(29)31-2)12-19(14-26)25(30)27-11-10-18-15-28-21-7-5-4-6-20(18)21/h4-9,12-13,15,28H,3,10-11,16H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 447.49 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 3144057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).