1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone

C26H27FN2O4 — CID 42667050

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCC3(CC1)OCCO3)n2Cc1cccc(F)c1
InChIInChI=1S/C26H27FN2O4/c1-2-13-31-24-8-4-7-22-21(24)17-23(29(22)18-19-5-3-6-20(27)16-19)25(30)28-11-9-26(10-12-28)32-14-15-33-26/h2-8,16-17H,1,9-15,18H2
InChIKeyPXMLNOSUWGBALC-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.37
Rot. Bonds6

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone (PubChem CID 42667050) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
PubChem CID42667050
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCC3(CC1)OCCO3)n2Cc1cccc(F)c1
InChIInChI=1S/C26H27FN2O4/c1-2-13-31-24-8-4-7-22-21(24)17-23(29(22)18-19-5-3-6-20(27)16-19)25(30)28-11-9-26(10-12-28)32-14-15-33-26/h2-8,16-17H,1,9-15,18H2
InChIKeyPXMLNOSUWGBALC-UHFFFAOYSA-N
XLogP4.37
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone (CID 42667050) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone is C=CCOc1cccc2c1cc(C(=O)N1CCC3(CC1)OCCO3)n2Cc1cccc(F)c1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The InChIKey is PXMLNOSUWGBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-2-13-31-24-8-4-7-22-21(24)17-23(29(22)18-19-5-3-6-20(27)16-19)25(30)28-11-9-26(10-12-28)32-14-15-33-26/h2-8,16-17H,1,9-15,18H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone has a molecular weight of 450.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone is sourced from PubChem (CID 42667050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).