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

C27H23ClFNO4 — CID 66642143

IUPAC4'-(3-chloro-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)c(Cl)c3)cccc21
InChIInChI=1S/C27H23ClFNO4/c1-2-3-4-10-30-21-7-5-6-17(16-8-9-20(29)19(28)11-16)25(21)27(26(30)31)14-32-22-13-24-23(12-18(22)27)33-15-34-24/h5-9,11-13H,2-4,10,14-15H2,1H3
InChIKeyIOXFZDXPWCIOER-UHFFFAOYSA-N
MW479.94 g/mol
LogP6.09
Rot. Bonds5

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

4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66642143) has the molecular formula C27H23ClFNO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66642143
Molecular FormulaC27H23ClFNO4
Molecular Weight479.94 g/mol
Exact Mass479.13
IUPAC Name4'-(3-chloro-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)c(Cl)c3)cccc21
InChIInChI=1S/C27H23ClFNO4/c1-2-3-4-10-30-21-7-5-6-17(16-8-9-20(29)19(28)11-16)25(21)27(26(30)31)14-32-22-13-24-23(12-18(22)27)33-15-34-24/h5-9,11-13H,2-4,10,14-15H2,1H3
InChIKeyIOXFZDXPWCIOER-UHFFFAOYSA-N
XLogP6.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.09
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-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66642143) is 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(3-chloro-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)c(Cl)c3)cccc21.
What is the InChIKey of 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is IOXFZDXPWCIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO4/c1-2-3-4-10-30-21-7-5-6-17(16-8-9-20(29)19(28)11-16)25(21)27(26(30)31)14-32-22-13-24-23(12-18(22)27)33-15-34-24/h5-9,11-13H,2-4,10,14-15H2,1H3.
What are the key properties of 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 479.94 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66642143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).