ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate

C30H26FN3O5 — CID 506442

IUPACethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3c(F)cccc32)cc1
InChIInChI=1S/C30H26FN3O5/c1-2-39-30(38)21-11-13-22(14-12-21)34-19-23(26-24(31)9-6-10-25(26)34)27(35)29(37)33-17-15-32(16-18-33)28(36)20-7-4-3-5-8-20/h3-14,19H,2,15-18H2,1H3
InChIKeyLGDQXAPSTFJAKP-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.11
Rot. Bonds6

About ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate

ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate (PubChem CID 506442) has the molecular formula C30H26FN3O5 and a molecular weight of 527.55 g/mol. Its IUPAC name is ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate
PubChem CID506442
Molecular FormulaC30H26FN3O5
Molecular Weight527.55 g/mol
Exact Mass527.19
IUPAC Nameethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3c(F)cccc32)cc1
InChIInChI=1S/C30H26FN3O5/c1-2-39-30(38)21-11-13-22(14-12-21)34-19-23(26-24(31)9-6-10-25(26)34)27(35)29(37)33-17-15-32(16-18-33)28(36)20-7-4-3-5-8-20/h3-14,19H,2,15-18H2,1H3
InChIKeyLGDQXAPSTFJAKP-UHFFFAOYSA-N
XLogP4.11
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate (CID 506442) is ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3c(F)cccc32)cc1.
What is the InChIKey of ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate?
The InChIKey is LGDQXAPSTFJAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O5/c1-2-39-30(38)21-11-13-22(14-12-21)34-19-23(26-24(31)9-6-10-25(26)34)27(35)29(37)33-17-15-32(16-18-33)28(36)20-7-4-3-5-8-20/h3-14,19H,2,15-18H2,1H3.
What are the key properties of ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate?
ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate has a molecular weight of 527.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]benzoate is sourced from PubChem (CID 506442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).