4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C27H24FNO4 — CID 66642016

IUPAC4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C27H24FNO4/c1-2-3-4-12-29-21-7-5-6-19(17-8-10-18(28)11-9-17)25(21)27(26(29)30)15-31-22-14-24-23(13-20(22)27)32-16-33-24/h5-11,13-14H,2-4,12,15-16H2,1H3
InChIKeyWASWOQMWUQOJTH-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.44
Rot. Bonds5

About 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66642016) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66642016
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C27H24FNO4/c1-2-3-4-12-29-21-7-5-6-19(17-8-10-18(28)11-9-17)25(21)27(26(29)30)15-31-22-14-24-23(13-20(22)27)32-16-33-24/h5-11,13-14H,2-4,12,15-16H2,1H3
InChIKeyWASWOQMWUQOJTH-UHFFFAOYSA-N
XLogP5.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66642016) is 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(F)cc3)cccc21.
What is the InChIKey of 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is WASWOQMWUQOJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-2-3-4-12-29-21-7-5-6-19(17-8-10-18(28)11-9-17)25(21)27(26(29)30)15-31-22-14-24-23(13-20(22)27)32-16-33-24/h5-11,13-14H,2-4,12,15-16H2,1H3.
What are the key properties of 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 445.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66642016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).