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

C30H27N3O3 — CID 91065692

IUPAC3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESCCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C30H27N3O3/c1-2-7-21-12-15-24(16-13-21)32-19-18-23-20-22(14-17-27(23)32)8-6-11-26-28(30(35)36)31-33(29(26)34)25-9-4-3-5-10-25/h3-5,8-17,20,31H,2,7,18-19H2,1H3,(H,35,36)
InChIKeyMODUWXWOTFNKKN-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.84
Rot. Bonds7

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

3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 91065692) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
PubChem CID91065692
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESCCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C30H27N3O3/c1-2-7-21-12-15-24(16-13-21)32-19-18-23-20-22(14-17-27(23)32)8-6-11-26-28(30(35)36)31-33(29(26)34)25-9-4-3-5-10-25/h3-5,8-17,20,31H,2,7,18-19H2,1H3,(H,35,36)
InChIKeyMODUWXWOTFNKKN-UHFFFAOYSA-N
XLogP5.84
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (CID 91065692) is 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is CCCc1ccc(N2CCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.
What is the InChIKey of 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MODUWXWOTFNKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-2-7-21-12-15-24(16-13-21)32-19-18-23-20-22(14-17-27(23)32)8-6-11-26-28(30(35)36)31-33(29(26)34)25-9-4-3-5-10-25/h3-5,8-17,20,31H,2,7,18-19H2,1H3,(H,35,36).
What are the key properties of 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91065692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).