1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one

C20H20N2O4 — CID 11848303

IUPAC1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2cccnc21
InChIInChI=1S/C20H20N2O4/c1-2-3-4-8-22-18-13(6-5-7-21-18)20(19(22)23)11-24-15-10-17-16(9-14(15)20)25-12-26-17/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyFJQFHTVTRAQBQI-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.03
Rot. Bonds4

About 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one

1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one (PubChem CID 11848303) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one.

Molecular Properties

Compound Name1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
PubChem CID11848303
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2cccnc21
InChIInChI=1S/C20H20N2O4/c1-2-3-4-8-22-18-13(6-5-7-21-18)20(19(22)23)11-24-15-10-17-16(9-14(15)20)25-12-26-17/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyFJQFHTVTRAQBQI-UHFFFAOYSA-N
XLogP3.03
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The IUPAC name of 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one (CID 11848303) is 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one.
What is the SMILES notation for 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The canonical SMILES for 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2cccnc21.
What is the InChIKey of 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The InChIKey is FJQFHTVTRAQBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-3-4-8-22-18-13(6-5-7-21-18)20(19(22)23)11-24-15-10-17-16(9-14(15)20)25-12-26-17/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one?
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one has a molecular weight of 352.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one is sourced from PubChem (CID 11848303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).