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

C28H25N3O7 — CID 91132197

IUPAC4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C/C=C/c1cn(C(C)C(=O)OC)c2ccccc12
InChIInChI=1S/C28H25N3O7/c1-4-38-28(36)24-22(25(32)31(29-24)20-14-12-18(13-15-20)26(33)34)10-7-8-19-16-30(17(2)27(35)37-3)23-11-6-5-9-21(19)23/h5-17H,4H2,1-3H3,(H,33,34)/b8-7+,22-10?
InChIKeyKGXJIFRXTRHVRC-NCUWATKCSA-N
MW515.52 g/mol
LogP3.98
Rot. Bonds8

About 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

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 (PubChem CID 91132197) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID91132197
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C/C=C/c1cn(C(C)C(=O)OC)c2ccccc12
InChIInChI=1S/C28H25N3O7/c1-4-38-28(36)24-22(25(32)31(29-24)20-14-12-18(13-15-20)26(33)34)10-7-8-19-16-30(17(2)27(35)37-3)23-11-6-5-9-21(19)23/h5-17H,4H2,1-3H3,(H,33,34)/b8-7+,22-10?
InChIKeyKGXJIFRXTRHVRC-NCUWATKCSA-N
XLogP3.98
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 18724914
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
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
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate
CID 126206528
disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 56841157
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=C/C=C/c1cn(C(C)C(=O)OC)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is KGXJIFRXTRHVRC-NCUWATKCSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-4-38-28(36)24-22(25(32)31(29-24)20-14-12-18(13-15-20)26(33)34)10-7-8-19-16-30(17(2)27(35)37-3)23-11-6-5-9-21(19)23/h5-17H,4H2,1-3H3,(H,33,34)/b8-7+,22-10?.
What are the key properties of 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?
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 has a molecular weight of 515.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91132197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).