ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate

C27H24FN5O5 — CID 507894

IUPACethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H24FN5O5/c1-2-38-27(37)19-15-30-31-22(19)17-8-9-20(28)21-18(14-29-23(17)21)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31)
InChIKeyCLVJAQBCQBSTHH-UHFFFAOYSA-N
MW517.52 g/mol
LogP3.04
Rot. Bonds6

About ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate

ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate (PubChem CID 507894) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate
PubChem CID507894
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Nameethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H24FN5O5/c1-2-38-27(37)19-15-30-31-22(19)17-8-9-20(28)21-18(14-29-23(17)21)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31)
InChIKeyCLVJAQBCQBSTHH-UHFFFAOYSA-N
XLogP3.04
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507901
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506360
ethyl 5-{1-methyl-3-[(pyridin-4-ylmethyl)carbamoyl]-1H-pyrazol-5-yl}-1H-indole-2-carboxylate
CID 45377564
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
CID 59069101
[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl acetate
CID 59069113
methyl 3-[[1-(2-hydroxyethyl)-3-(naphthalen-1-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-indole-7-carboxylate
CID 118933253
benzyl 5-oxo-6-[(3-pyridin-4-yl-1H-indazole-5-carbonyl)amino]-1,4-diazepane-1-carboxylate
CID 89509189
Methyl 3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indole-7-carboxylate
CID 59058891
methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxylate
CID 506337
methyl 2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]acetate
CID 507839
1-[7-(5-amino-1,3,4-oxadiazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate (CID 507894) is ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate?
The InChIKey is CLVJAQBCQBSTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-2-38-27(37)19-15-30-31-22(19)17-8-9-20(28)21-18(14-29-23(17)21)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31).
What are the key properties of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate?
ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate has a molecular weight of 517.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).