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

C24H23N3O3 — CID 71553073

IUPACethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(C)cccc21
InChIInChI=1S/C24H23N3O3/c1-4-30-22(28)16-27-15-19(23-17(2)9-8-12-21(23)27)13-18(14-25)24(29)26(3)20-10-6-5-7-11-20/h5-13,15H,4,16H2,1-3H3/b18-13+
InChIKeyVLPVPTUZSGPLQU-QGOAFFKASA-N
MW401.47 g/mol
LogP4.08
Rot. Bonds6

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

ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate (PubChem CID 71553073) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate
PubChem CID71553073
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(C)cccc21
InChIInChI=1S/C24H23N3O3/c1-4-30-22(28)16-27-15-19(23-17(2)9-8-12-21(23)27)13-18(14-25)24(29)26(3)20-10-6-5-7-11-20/h5-13,15H,4,16H2,1-3H3/b18-13+
InChIKeyVLPVPTUZSGPLQU-QGOAFFKASA-N
XLogP4.08
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.08
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-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 71553069
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-[3-[2-cyano-3-(3-fluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273188
2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 71552161
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
2-[3-[(E)-2-cyano-3-(2,4-difluoro-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67274412
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
2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
CID 67274317
ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
CID 71553227
2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69495640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate (CID 71553073) is ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N(C)c2ccccc2)c2c(C)cccc21.
What is the InChIKey of ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate?
The InChIKey is VLPVPTUZSGPLQU-QGOAFFKASA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-30-22(28)16-27-15-19(23-17(2)9-8-12-21(23)27)13-18(14-25)24(29)26(3)20-10-6-5-7-11-20/h5-13,15H,4,16H2,1-3H3/b18-13+.
What are the key properties of ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate?
ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate has a molecular weight of 401.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate is sourced from PubChem (CID 71553073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).