tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate

C18H22FN3O4 — CID 19390712

IUPACtert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc3c(cc2F)C(=O)C(=O)N3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O4/c1-10-9-21(5-6-22(10)17(25)26-18(2,3)4)14-8-13-11(7-12(14)19)15(23)16(24)20-13/h7-8,10H,5-6,9H2,1-4H3,(H,20,23,24)
InChIKeyGCYBWCPKIHVNNQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 19390712) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate
PubChem CID19390712
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cc3c(cc2F)C(=O)C(=O)N3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O4/c1-10-9-21(5-6-22(10)17(25)26-18(2,3)4)14-8-13-11(7-12(14)19)15(23)16(24)20-13/h7-8,10H,5-6,9H2,1-4H3,(H,20,23,24)
InChIKeyGCYBWCPKIHVNNQ-UHFFFAOYSA-N
XLogP2.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.41
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 tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate (CID 19390712) is tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2cc3c(cc2F)C(=O)C(=O)N3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is GCYBWCPKIHVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-10-9-21(5-6-22(10)17(25)26-18(2,3)4)14-8-13-11(7-12(14)19)15(23)16(24)20-13/h7-8,10H,5-6,9H2,1-4H3,(H,20,23,24).
What are the key properties of tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2,3-dioxo-1H-indol-6-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 19390712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).