4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C29H23F6NO4 — CID 11998587

IUPAC4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C29H23F6NO4/c1-2-3-4-8-36-21-7-5-6-19(16-9-17(28(30,31)32)11-18(10-16)29(33,34)35)25(21)27(26(36)37)14-38-22-13-24-23(12-20(22)27)39-15-40-24/h5-7,9-13H,2-4,8,14-15H2,1H3
InChIKeyQJXSPFKYAYUCTH-UHFFFAOYSA-N
MW563.49 g/mol
LogP7.34
Rot. Bonds5

About 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 11998587) has the molecular formula C29H23F6NO4 and a molecular weight of 563.49 g/mol. Its IUPAC name is 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID11998587
Molecular FormulaC29H23F6NO4
Molecular Weight563.49 g/mol
Exact Mass563.15
IUPAC Name4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C29H23F6NO4/c1-2-3-4-8-36-21-7-5-6-19(16-9-17(28(30,31)32)11-18(10-16)29(33,34)35)25(21)27(26(36)37)14-38-22-13-24-23(12-20(22)27)39-15-40-24/h5-7,9-13H,2-4,8,14-15H2,1H3
InChIKeyQJXSPFKYAYUCTH-UHFFFAOYSA-N
XLogP7.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 57.34
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'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 11998587) is 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is QJXSPFKYAYUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6NO4/c1-2-3-4-8-36-21-7-5-6-19(16-9-17(28(30,31)32)11-18(10-16)29(33,34)35)25(21)27(26(36)37)14-38-22-13-24-23(12-20(22)27)39-15-40-24/h5-7,9-13H,2-4,8,14-15H2,1H3.
What are the key properties of 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 563.49 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[3,5-bis(trifluoromethyl)phenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 11998587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).