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

C21H21NO4 — CID 90345180

IUPAC6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one
SMILESCCCCCC1Oc2cc3c(cc2C12C(=O)Nc1ccccc12)OCO3
InChIInChI=1S/C21H21NO4/c1-2-3-4-9-19-21(13-7-5-6-8-15(13)22-20(21)23)14-10-17-18(25-12-24-17)11-16(14)26-19/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,22,23)
InChIKeyYUBVTHWNCXGRAB-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.99
Rot. Bonds4

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

6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one (PubChem CID 90345180) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one.

Molecular Properties

Compound Name6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one
PubChem CID90345180
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one
SMILESCCCCCC1Oc2cc3c(cc2C12C(=O)Nc1ccccc12)OCO3
InChIInChI=1S/C21H21NO4/c1-2-3-4-9-19-21(13-7-5-6-8-15(13)22-20(21)23)14-10-17-18(25-12-24-17)11-16(14)26-19/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,22,23)
InChIKeyYUBVTHWNCXGRAB-UHFFFAOYSA-N
XLogP3.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one?
The IUPAC name of 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one (CID 90345180) is 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one.
What is the SMILES notation for 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one?
The canonical SMILES for 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one is CCCCCC1Oc2cc3c(cc2C12C(=O)Nc1ccccc12)OCO3.
What is the InChIKey of 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one?
The InChIKey is YUBVTHWNCXGRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-3-4-9-19-21(13-7-5-6-8-15(13)22-20(21)23)14-10-17-18(25-12-24-17)11-16(14)26-19/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,22,23).
What are the key properties of 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one?
6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-pentylspiro[1H-indole-3,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one is sourced from PubChem (CID 90345180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).