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

C28H27NO5 — CID 66641849

IUPAC4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3)cccc21
InChIInChI=1S/C28H27NO5/c1-3-4-5-13-29-22-8-6-7-20(18-9-11-19(31-2)12-10-18)26(22)28(27(29)30)16-32-23-15-25-24(14-21(23)28)33-17-34-25/h6-12,14-15H,3-5,13,16-17H2,1-2H3
InChIKeyDHQDPSBZKNZNEU-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.31
Rot. Bonds6

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

4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641849) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66641849
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3)cccc21
InChIInChI=1S/C28H27NO5/c1-3-4-5-13-29-22-8-6-7-20(18-9-11-19(31-2)12-10-18)26(22)28(27(29)30)16-32-23-15-25-24(14-21(23)28)33-17-34-25/h6-12,14-15H,3-5,13,16-17H2,1-2H3
InChIKeyDHQDPSBZKNZNEU-UHFFFAOYSA-N
XLogP5.31
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.31
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 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641849) is 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3)cccc21.
What is the InChIKey of 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is DHQDPSBZKNZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-4-5-13-29-22-8-6-7-20(18-9-11-19(31-2)12-10-18)26(22)28(27(29)30)16-32-23-15-25-24(14-21(23)28)33-17-34-25/h6-12,14-15H,3-5,13,16-17H2,1-2H3.
What are the key properties of 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 457.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).