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

C27H23FN4O6 — CID 10164849

IUPACethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C27H23FN4O6/c1-2-37-27(36)20-14-21(38-30-20)17-8-9-19(28)22-18(15-29-23(17)22)24(33)26(35)32-12-10-31(11-13-32)25(34)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3
InChIKeyIPQSANWPWOXKHY-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate (PubChem CID 10164849) has the molecular formula C27H23FN4O6 and a molecular weight of 518.50 g/mol. Its IUPAC name is ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate
PubChem CID10164849
Molecular FormulaC27H23FN4O6
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC Nameethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C27H23FN4O6/c1-2-37-27(36)20-14-21(38-30-20)17-8-9-19(28)22-18(15-29-23(17)22)24(33)26(35)32-12-10-31(11-13-32)25(34)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3
InChIKeyIPQSANWPWOXKHY-UHFFFAOYSA-N
XLogP3.31
TPSA125.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate (CID 10164849) is ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1.
What is the InChIKey of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is IPQSANWPWOXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O6/c1-2-37-27(36)20-14-21(38-30-20)17-8-9-19(28)22-18(15-29-23(17)22)24(33)26(35)32-12-10-31(11-13-32)25(34)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3.
What are the key properties of ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 518.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 10164849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).