1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one

C21H21NO4 — CID 11998825

IUPAC1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(OCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-3-6-9-22-17-8-5-4-7-15(17)21(20(22)23)16-11-19-18(24-13-25-19)10-14(16)12-26-21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyKTFHKMBXOMMQGS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.73
Rot. Bonds4

About 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 11998825) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID11998825
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(OCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-3-6-9-22-17-8-5-4-7-15(17)21(20(22)23)16-11-19-18(24-13-25-19)10-14(16)12-26-21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
InChIKeyKTFHKMBXOMMQGS-UHFFFAOYSA-N
XLogP3.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.73
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 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 11998825) is 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(OCc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is KTFHKMBXOMMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-3-6-9-22-17-8-5-4-7-15(17)21(20(22)23)16-11-19-18(24-13-25-19)10-14(16)12-26-21/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3.
What are the key properties of 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 351.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-pentylspiro[5H-furo[3,4-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 11998825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).