3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione

C20H19FN2O4 — CID 142669386

IUPAC3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione
SMILESO=C1C=C(c2cn(C3CCC4(CC3)OCCO4)c3cccc(F)c23)C(=O)N1
InChIInChI=1S/C20H19FN2O4/c21-15-2-1-3-16-18(15)14(13-10-17(24)22-19(13)25)11-23(16)12-4-6-20(7-5-12)26-8-9-27-20/h1-3,10-12H,4-9H2,(H,22,24,25)
InChIKeyPVMHLOSJZPGERD-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.68
Rot. Bonds2

About 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione

3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione (PubChem CID 142669386) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione
PubChem CID142669386
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione
SMILESO=C1C=C(c2cn(C3CCC4(CC3)OCCO4)c3cccc(F)c23)C(=O)N1
InChIInChI=1S/C20H19FN2O4/c21-15-2-1-3-16-18(15)14(13-10-17(24)22-19(13)25)11-23(16)12-4-6-20(7-5-12)26-8-9-27-20/h1-3,10-12H,4-9H2,(H,22,24,25)
InChIKeyPVMHLOSJZPGERD-UHFFFAOYSA-N
XLogP2.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione (CID 142669386) is 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione is O=C1C=C(c2cn(C3CCC4(CC3)OCCO4)c3cccc(F)c23)C(=O)N1.
What is the InChIKey of 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione?
The InChIKey is PVMHLOSJZPGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-15-2-1-3-16-18(15)14(13-10-17(24)22-19(13)25)11-23(16)12-4-6-20(7-5-12)26-8-9-27-20/h1-3,10-12H,4-9H2,(H,22,24,25).
What are the key properties of 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione?
3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione has a molecular weight of 370.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluoroindol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 142669386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).