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

C21H21NO4 — CID 95235182

IUPAC(7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)[C@]2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
InChIKeyPHMRUZIIERITEP-OAQYLSRUSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds4

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

(7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 95235182) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name(7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID95235182
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)[C@]2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
InChIKeyPHMRUZIIERITEP-OAQYLSRUSA-N
XLogP3.63
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 ≤ 53.63
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 (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 95235182) is (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)[C@]2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is PHMRUZIIERITEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1.
What are the key properties of (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
(7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 351.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 95235182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).