methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate

C24H20F3N3O5 — CID 506337

IUPACmethyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C(F)(F)F)c[nH]c12
InChIInChI=1S/C24H20F3N3O5/c1-35-23(34)16-9-5-8-15-17(12-28-19(15)16)20(31)22(33)30-11-10-29(13-18(30)24(25,26)27)21(32)14-6-3-2-4-7-14/h2-9,12,18,28H,10-11,13H2,1H3
InChIKeyLKFNHWFZZWMPMU-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate

methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate (PubChem CID 506337) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
PubChem CID506337
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Namemethyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C(F)(F)F)c[nH]c12
InChIInChI=1S/C24H20F3N3O5/c1-35-23(34)16-9-5-8-15-17(12-28-19(15)16)20(31)22(33)30-11-10-29(13-18(30)24(25,26)27)21(32)14-6-3-2-4-7-14/h2-9,12,18,28H,10-11,13H2,1H3
InChIKeyLKFNHWFZZWMPMU-UHFFFAOYSA-N
XLogP3.05
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate (CID 506337) is methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C(F)(F)F)c[nH]c12.
What is the InChIKey of methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The InChIKey is LKFNHWFZZWMPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-35-23(34)16-9-5-8-15-17(12-28-19(15)16)20(31)22(33)30-11-10-29(13-18(30)24(25,26)27)21(32)14-6-3-2-4-7-14/h2-9,12,18,28H,10-11,13H2,1H3.
What are the key properties of methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate has a molecular weight of 487.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 506337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).