benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate

C29H24FN3O5 — CID 506469

IUPACbenzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)OCc2ccccc2)c2cccc(F)c12
InChIInChI=1S/C29H24FN3O5/c30-23-12-7-13-24-25(23)22(18-33(24)29(37)38-19-20-8-3-1-4-9-20)26(34)28(36)32-16-14-31(15-17-32)27(35)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2
InChIKeyLRNYCRTVJBTDSW-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.13
Rot. Bonds5

About benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate

benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate (PubChem CID 506469) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
PubChem CID506469
Molecular FormulaC29H24FN3O5
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC Namebenzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)OCc2ccccc2)c2cccc(F)c12
InChIInChI=1S/C29H24FN3O5/c30-23-12-7-13-24-25(23)22(18-33(24)29(37)38-19-20-8-3-1-4-9-20)26(34)28(36)32-16-14-31(15-17-32)27(35)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2
InChIKeyLRNYCRTVJBTDSW-UHFFFAOYSA-N
XLogP4.13
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
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-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
CID 506438
1-(1-benzoylindol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 506456
ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate
CID 58852100
2-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]tetrazol-2-yl]methyl]benzoic acid
CID 91071550
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate?
The IUPAC name of benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate (CID 506469) is benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate?
The canonical SMILES for benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(C(=O)OCc2ccccc2)c2cccc(F)c12.
What is the InChIKey of benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate?
The InChIKey is LRNYCRTVJBTDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c30-23-12-7-13-24-25(23)22(18-33(24)29(37)38-19-20-8-3-1-4-9-20)26(34)28(36)32-16-14-31(15-17-32)27(35)21-10-5-2-6-11-21/h1-13,18H,14-17,19H2.
What are the key properties of benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate?
benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate is sourced from PubChem (CID 506469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).