ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate

C23H20ClN3O3 — CID 71553069

IUPACethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C23H20ClN3O3/c1-3-30-21(28)15-27-14-17(22-19(24)10-7-11-20(22)27)12-16(13-25)23(29)26(2)18-8-5-4-6-9-18/h4-12,14H,3,15H2,1-2H3/b16-12+
InChIKeyAMDWKKMCGIUZQW-FOWTUZBSSA-N
MW421.88 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate

ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate (PubChem CID 71553069) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
PubChem CID71553069
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Nameethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C23H20ClN3O3/c1-3-30-21(28)15-27-14-17(22-19(24)10-7-11-20(22)27)12-16(13-25)23(29)26(2)18-8-5-4-6-9-18/h4-12,14H,3,15H2,1-2H3/b16-12+
InChIKeyAMDWKKMCGIUZQW-FOWTUZBSSA-N
XLogP4.43
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate
CID 71553073
2-[3-[(E)-2-cyano-3-(4-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11530944
2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273793
2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 71552161
2-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4679744
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
CID 21231306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate (CID 71553069) is ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(Cl)cccc21.
What is the InChIKey of ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
The InChIKey is AMDWKKMCGIUZQW-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-3-30-21(28)15-27-14-17(22-19(24)10-7-11-20(22)27)12-16(13-25)23(29)26(2)18-8-5-4-6-9-18/h4-12,14H,3,15H2,1-2H3/b16-12+.
What are the key properties of ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate?
ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate has a molecular weight of 421.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 71553069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).