4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C36H37N3O5 — CID 90759313

IUPAC4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCc3cc(C4C(=O)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)C4=O)ccc32)cc1
InChIInChI=1S/C36H37N3O5/c1-2-3-4-5-6-8-11-23-14-17-26(18-15-23)38-21-20-24-22-25(16-19-28(24)38)29-33(40)31(34(29)41)30-32(36(43)44)37-39(35(30)42)27-12-9-7-10-13-27/h7,9-10,12-19,22,29,31,37H,2-6,8,11,20-21H2,1H3,(H,43,44)
InChIKeyBYBVAXDDYHRQOK-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.48
Rot. Bonds12

About 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90759313) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90759313
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCc3cc(C4C(=O)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)C4=O)ccc32)cc1
InChIInChI=1S/C36H37N3O5/c1-2-3-4-5-6-8-11-23-14-17-26(18-15-23)38-21-20-24-22-25(16-19-28(24)38)29-33(40)31(34(29)41)30-32(36(43)44)37-39(35(30)42)27-12-9-7-10-13-27/h7,9-10,12-19,22,29,31,37H,2-6,8,11,20-21H2,1H3,(H,43,44)
InChIKeyBYBVAXDDYHRQOK-UHFFFAOYSA-N
XLogP6.48
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90759313) is 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CCCCCCCCc1ccc(N2CCc3cc(C4C(=O)C(c5c(C(=O)O)[nH]n(-c6ccccc6)c5=O)C4=O)ccc32)cc1.
What is the InChIKey of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is BYBVAXDDYHRQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-2-3-4-5-6-8-11-23-14-17-26(18-15-23)38-21-20-24-22-25(16-19-28(24)38)29-33(40)31(34(29)41)30-32(36(43)44)37-39(35(30)42)27-12-9-7-10-13-27/h7,9-10,12-19,22,29,31,37H,2-6,8,11,20-21H2,1H3,(H,43,44).
What are the key properties of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 591.71 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]-2,4-dioxocyclobutyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90759313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).