4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

C26H23N3O7 — CID 59870408

IUPAC4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESCCN1C(=O)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C26H23N3O7/c1-4-27-22(30)20(23(31)29(26(27)35)18-11-9-16(10-12-18)24(32)33)13-17-14-28(15(2)25(34)36-3)21-8-6-5-7-19(17)21/h5-15H,4H2,1-3H3,(H,32,33)/b20-13-
InChIKeyRDGRPOVPMGHRMV-MOSHPQCFSA-N
MW489.48 g/mol
LogP3.47
Rot. Bonds6

About 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (PubChem CID 59870408) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
PubChem CID59870408
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESCCN1C(=O)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C26H23N3O7/c1-4-27-22(30)20(23(31)29(26(27)35)18-11-9-16(10-12-18)24(32)33)13-17-14-28(15(2)25(34)36-3)21-8-6-5-7-19(17)21/h5-15H,4H2,1-3H3,(H,32,33)/b20-13-
InChIKeyRDGRPOVPMGHRMV-MOSHPQCFSA-N
XLogP3.47
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 18724926
4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 7341644
4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 18724914
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-(3-methoxyindol-1-yl)propanoate
CID 162779328
4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 18724931
methyl 5-[[4-[[1-(1-ethoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4023764
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126023993
(5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126022996

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (CID 59870408) is 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is CCN1C(=O)/C(=C/c2cn(C(C)C(=O)OC)c3ccccc23)C(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is RDGRPOVPMGHRMV-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-4-27-22(30)20(23(31)29(26(27)35)18-11-9-16(10-12-18)24(32)33)13-17-14-28(15(2)25(34)36-3)21-8-6-5-7-19(17)21/h5-15H,4H2,1-3H3,(H,32,33)/b20-13-.
What are the key properties of 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 489.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 59870408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).