4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid

C34H28N4O6 — CID 22900572

IUPAC4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCCN1CCc2cc(/C=C/C=c3/c(C)c4c(n(-c5ccc(C(=O)O)cc5)c3=O)=NN(c3ccc(C(=O)O)cc3)C4=O)ccc21
InChIInChI=1S/C34H28N4O6/c1-3-36-18-17-24-19-21(7-16-28(24)36)5-4-6-27-20(2)29-30(37(31(27)39)25-12-8-22(9-13-25)33(41)42)35-38(32(29)40)26-14-10-23(11-15-26)34(43)44/h4-16,19H,3,17-18H2,1-2H3,(H,41,42)(H,43,44)/b5-4+,27-6-
InChIKeyVDYXUGPGGFOCQH-CYFBYIDBSA-N
MW588.62 g/mol
LogP3.61
Rot. Bonds7

About 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid

4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid (PubChem CID 22900572) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
PubChem CID22900572
Molecular FormulaC34H28N4O6
Molecular Weight588.62 g/mol
Exact Mass588.20
IUPAC Name4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
SMILESCCN1CCc2cc(/C=C/C=c3/c(C)c4c(n(-c5ccc(C(=O)O)cc5)c3=O)=NN(c3ccc(C(=O)O)cc3)C4=O)ccc21
InChIInChI=1S/C34H28N4O6/c1-3-36-18-17-24-19-21(7-16-28(24)36)5-4-6-27-20(2)29-30(37(31(27)39)25-12-8-22(9-13-25)33(41)42)35-38(32(29)40)26-14-10-23(11-15-26)34(43)44/h4-16,19H,3,17-18H2,1-2H3,(H,41,42)(H,43,44)/b5-4+,27-6-
InChIKeyVDYXUGPGGFOCQH-CYFBYIDBSA-N
XLogP3.61
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
CID 59922838
4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 23523676
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
CID 158942785
6-ethenyl-1-ethyl-3,4-dihydro-2H-quinoline
CID 170444076
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3545424
1-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 39104414
ethane;1-ethyl-6-methyl-3,4-dihydro-2H-quinoline
CID 143643901
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 135730288
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid (CID 22900572) is 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid is CCN1CCc2cc(/C=C/C=c3/c(C)c4c(n(-c5ccc(C(=O)O)cc5)c3=O)=NN(c3ccc(C(=O)O)cc3)C4=O)ccc21.
What is the InChIKey of 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
The InChIKey is VDYXUGPGGFOCQH-CYFBYIDBSA-N. The full InChI is InChI=1S/C34H28N4O6/c1-3-36-18-17-24-19-21(7-16-28(24)36)5-4-6-27-20(2)29-30(37(31(27)39)25-12-8-22(9-13-25)33(41)42)35-38(32(29)40)26-14-10-23(11-15-26)34(43)44/h4-16,19H,3,17-18H2,1-2H3,(H,41,42)(H,43,44)/b5-4+,27-6-.
What are the key properties of 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid?
4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid has a molecular weight of 588.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 22900572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).