4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C26H25N3O5 — CID 71175181

IUPAC4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)CC(C)Cn1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C26H25N3O5/c1-16(12-24(30)34-3)14-28-15-19(21-6-4-5-7-23(21)28)13-22-17(2)27-29(25(22)31)20-10-8-18(9-11-20)26(32)33/h4-11,13,15-16H,12,14H2,1-3H3,(H,32,33)/b22-13-
InChIKeyYFQWBXYFRZPJNZ-XKZIYDEJSA-N
MW459.50 g/mol
LogP4.34
Rot. Bonds7

About 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 71175181) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID71175181
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)CC(C)Cn1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C26H25N3O5/c1-16(12-24(30)34-3)14-28-15-19(21-6-4-5-7-23(21)28)13-22-17(2)27-29(25(22)31)20-10-8-18(9-11-20)26(32)33/h4-11,13,15-16H,12,14H2,1-3H3,(H,32,33)/b22-13-
InChIKeyYFQWBXYFRZPJNZ-XKZIYDEJSA-N
XLogP4.34
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 98199847
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
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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
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
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CID 127053181
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
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4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
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
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 71175181) is 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COC(=O)CC(C)Cn1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21.
What is the InChIKey of 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is YFQWBXYFRZPJNZ-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16(12-24(30)34-3)14-28-15-19(21-6-4-5-7-23(21)28)13-22-17(2)27-29(25(22)31)20-10-8-18(9-11-20)26(32)33/h4-11,13,15-16H,12,14H2,1-3H3,(H,32,33)/b22-13-.
What are the key properties of 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71175181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).