phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate

C28H22ClN3O5 — CID 506466

IUPACphenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)Oc2ccccc2)c2cccc(Cl)c12
InChIInChI=1S/C28H22ClN3O5/c29-22-12-7-13-23-24(22)21(18-32(23)28(36)37-20-10-5-2-6-11-20)25(33)27(35)31-16-14-30(15-17-31)26(34)19-8-3-1-4-9-19/h1-13,18H,14-17H2
InChIKeyBSRTYZJJMRFXFD-UHFFFAOYSA-N
MW515.95 g/mol
LogP4.51
Rot. Bonds4

About phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate

phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate (PubChem CID 506466) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate
PubChem CID506466
Molecular FormulaC28H22ClN3O5
Molecular Weight515.95 g/mol
Exact Mass515.12
IUPAC Namephenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)Oc2ccccc2)c2cccc(Cl)c12
InChIInChI=1S/C28H22ClN3O5/c29-22-12-7-13-23-24(22)21(18-32(23)28(36)37-20-10-5-2-6-11-20)25(33)27(35)31-16-14-30(15-17-31)26(34)19-8-3-1-4-9-19/h1-13,18H,14-17H2
InChIKeyBSRTYZJJMRFXFD-UHFFFAOYSA-N
XLogP4.51
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 54.51
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 phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate?
The IUPAC name of phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate (CID 506466) is phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate.
What is the SMILES notation for phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate?
The canonical SMILES for phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)Oc2ccccc2)c2cccc(Cl)c12.
What is the InChIKey of phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate?
The InChIKey is BSRTYZJJMRFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c29-22-12-7-13-23-24(22)21(18-32(23)28(36)37-20-10-5-2-6-11-20)25(33)27(35)31-16-14-30(15-17-31)26(34)19-8-3-1-4-9-19/h1-13,18H,14-17H2.
What are the key properties of phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate?
phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate has a molecular weight of 515.95 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 506466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).