4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

C26H28F3N3O2 — CID 156815775

IUPAC4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCC(C)N1CCN(C(=O)C2CCC2)CC1=O.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1
InChIInChI=1S/C14H8F3N.C12H20N2O2/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-9(2)14-7-6-13(8-11(14)15)12(16)10-4-3-5-10/h1-7,18H;9-10H,3-8H2,1-2H3
InChIKeyBMBYMFSQVSHUGX-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.12
Rot. Bonds3

About 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (PubChem CID 156815775) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.

Molecular Properties

Compound Name4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
PubChem CID156815775
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Name4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCC(C)N1CCN(C(=O)C2CCC2)CC1=O.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1
InChIInChI=1S/C14H8F3N.C12H20N2O2/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-9(2)14-7-6-13(8-11(14)15)12(16)10-4-3-5-10/h1-7,18H;9-10H,3-8H2,1-2H3
InChIKeyBMBYMFSQVSHUGX-UHFFFAOYSA-N
XLogP5.12
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The IUPAC name of 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (CID 156815775) is 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.
What is the SMILES notation for 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The canonical SMILES for 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is CC(C)N1CCN(C(=O)C2CCC2)CC1=O.Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.
What is the InChIKey of 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The InChIKey is BMBYMFSQVSHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N.C12H20N2O2/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;1-9(2)14-7-6-13(8-11(14)15)12(16)10-4-3-5-10/h1-7,18H;9-10H,3-8H2,1-2H3.
What are the key properties of 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole has a molecular weight of 471.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutanecarbonyl)-1-propan-2-ylpiperazin-2-one;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is sourced from PubChem (CID 156815775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).