[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate

C28H26FN3O4 — CID 2503545

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H26FN3O4/c29-21-9-11-22(12-10-21)30-15-17-31(18-16-30)27(34)23-6-2-3-7-24(23)28(35)36-19-26(33)32-14-13-20-5-1-4-8-25(20)32/h1-12H,13-19H2
InChIKeyJOMIAIQYUNJIDH-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.53
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate (PubChem CID 2503545) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
PubChem CID2503545
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H26FN3O4/c29-21-9-11-22(12-10-21)30-15-17-31(18-16-30)27(34)23-6-2-3-7-24(23)28(35)36-19-26(33)32-14-13-20-5-1-4-8-25(20)32/h1-12H,13-19H2
InChIKeyJOMIAIQYUNJIDH-UHFFFAOYSA-N
XLogP3.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate (CID 2503545) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate is O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is JOMIAIQYUNJIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-21-9-11-22(12-10-21)30-15-17-31(18-16-30)27(34)23-6-2-3-7-24(23)28(35)36-19-26(33)32-14-13-20-5-1-4-8-25(20)32/h1-12H,13-19H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 487.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2503545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).