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

C35H37N3O3 — CID 90726068

IUPAC4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C35H37N3O3/c1-2-3-4-5-6-8-12-26-17-20-29(21-18-26)37-24-23-28-25-27(19-22-32(28)37)13-11-16-31-33(35(40)41)36-38(34(31)39)30-14-9-7-10-15-30/h7,9-10,13-22,25,36H,2-6,8,12,23-24H2,1H3,(H,40,41)
InChIKeyZPRLYZFRMJGXRQ-UHFFFAOYSA-N
MW547.70 g/mol
LogP7.79
Rot. Bonds12

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

4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90726068) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90726068
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C35H37N3O3/c1-2-3-4-5-6-8-12-26-17-20-29(21-18-26)37-24-23-28-25-27(19-22-32(28)37)13-11-16-31-33(35(40)41)36-38(34(31)39)30-14-9-7-10-15-30/h7,9-10,13-22,25,36H,2-6,8,12,23-24H2,1H3,(H,40,41)
InChIKeyZPRLYZFRMJGXRQ-UHFFFAOYSA-N
XLogP7.79
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90726068) is 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-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]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CCCCCCCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.
What is the InChIKey of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZPRLYZFRMJGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-2-3-4-5-6-8-12-26-17-20-29(21-18-26)37-24-23-28-25-27(19-22-32(28)37)13-11-16-31-33(35(40)41)36-38(34(31)39)30-14-9-7-10-15-30/h7,9-10,13-22,25,36H,2-6,8,12,23-24H2,1H3,(H,40,41).
What are the key properties of 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-octylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).