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

C23H19N3O5 — CID 21381775

IUPACethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C23H19N3O5/c1-3-31-22(27)14-25-15(2)20(19-9-4-5-10-21(19)25)12-17(13-24)23(28)16-7-6-8-18(11-16)26(29)30/h4-12H,3,14H2,1-2H3/b17-12+
InChIKeyKNIXGADCNCJAGZ-SFQUDFHCSA-N
MW417.42 g/mol
LogP4.21
Rot. Bonds7

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

ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate (PubChem CID 21381775) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
PubChem CID21381775
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Nameethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C23H19N3O5/c1-3-31-22(27)14-25-15(2)20(19-9-4-5-10-21(19)25)12-17(13-24)23(28)16-7-6-8-18(11-16)26(29)30/h4-12H,3,14H2,1-2H3/b17-12+
InChIKeyKNIXGADCNCJAGZ-SFQUDFHCSA-N
XLogP4.21
TPSA115.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381695
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126019046
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate (CID 21381775) is ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The InChIKey is KNIXGADCNCJAGZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-3-31-22(27)14-25-15(2)20(19-9-4-5-10-21(19)25)12-17(13-24)23(28)16-7-6-8-18(11-16)26(29)30/h4-12H,3,14H2,1-2H3/b17-12+.
What are the key properties of ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate has a molecular weight of 417.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 21381775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).