1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one

C27H20N2O5 — CID 118434153

IUPAC1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one
SMILESO=C1COc2cc3c(cc2O1)C1(CO3)CN(Cc2ccc(-c3ccno3)cc2)c2ccccc21
InChIInChI=1S/C27H20N2O5/c30-26-14-31-24-12-23-20(11-25(24)33-26)27(16-32-23)15-29(21-4-2-1-3-19(21)27)13-17-5-7-18(8-6-17)22-9-10-28-34-22/h1-12H,13-16H2
InChIKeyDDVKKZHNXBYXSG-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.34
Rot. Bonds3

About 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one

1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one (PubChem CID 118434153) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one.

Molecular Properties

Compound Name1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one
PubChem CID118434153
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one
SMILESO=C1COc2cc3c(cc2O1)C1(CO3)CN(Cc2ccc(-c3ccno3)cc2)c2ccccc21
InChIInChI=1S/C27H20N2O5/c30-26-14-31-24-12-23-20(11-25(24)33-26)27(16-32-23)15-29(21-4-2-1-3-19(21)27)13-17-5-7-18(8-6-17)22-9-10-28-34-22/h1-12H,13-16H2
InChIKeyDDVKKZHNXBYXSG-UHFFFAOYSA-N
XLogP4.34
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one?
The IUPAC name of 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one (CID 118434153) is 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one.
What is the SMILES notation for 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one?
The canonical SMILES for 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one is O=C1COc2cc3c(cc2O1)C1(CO3)CN(Cc2ccc(-c3ccno3)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one?
The InChIKey is DDVKKZHNXBYXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c30-26-14-31-24-12-23-20(11-25(24)33-26)27(16-32-23)15-29(21-4-2-1-3-19(21)27)13-17-5-7-18(8-6-17)22-9-10-28-34-22/h1-12H,13-16H2.
What are the key properties of 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one?
1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one has a molecular weight of 452.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,2-oxazol-5-yl)phenyl]methyl]spiro[2H-indole-3,8'-7H-furo[2,3-g][1,4]benzodioxine]-2'-one is sourced from PubChem (CID 118434153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).