5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H17BrN2O5 — CID 168537627

IUPAC5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)N1CCc2cc(Br)cc(NC=C3C(=O)OC(C)(C)OC3=O)c21
InChIInChI=1S/C17H17BrN2O5/c1-9(21)20-5-4-10-6-11(18)7-13(14(10)20)19-8-12-15(22)24-17(2,3)25-16(12)23/h6-8,19H,4-5H2,1-3H3
InChIKeyXPFGRVFNXMYZAR-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.49
Rot. Bonds2

About 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537627) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537627
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)N1CCc2cc(Br)cc(NC=C3C(=O)OC(C)(C)OC3=O)c21
InChIInChI=1S/C17H17BrN2O5/c1-9(21)20-5-4-10-6-11(18)7-13(14(10)20)19-8-12-15(22)24-17(2,3)25-16(12)23/h6-8,19H,4-5H2,1-3H3
InChIKeyXPFGRVFNXMYZAR-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537627) is 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=O)N1CCc2cc(Br)cc(NC=C3C(=O)OC(C)(C)OC3=O)c21.
What is the InChIKey of 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XPFGRVFNXMYZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-9(21)20-5-4-10-6-11(18)7-13(14(10)20)19-8-12-15(22)24-17(2,3)25-16(12)23/h6-8,19H,4-5H2,1-3H3.
What are the key properties of 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 409.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).