1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one

C23H25NO3 — CID 54582643

IUPAC1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(CCCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-2-3-6-12-24-19-10-5-4-9-17(19)23(22(24)25)11-7-8-16-13-20-21(14-18(16)23)27-15-26-20/h4-5,9-10,13-14H,2-3,6-8,11-12,15H2,1H3
InChIKeyPZKABQGUVWNWLA-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.57
Rot. Bonds4

About 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one

1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one (PubChem CID 54582643) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one
PubChem CID54582643
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(CCCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C23H25NO3/c1-2-3-6-12-24-19-10-5-4-9-17(19)23(22(24)25)11-7-8-16-13-20-21(14-18(16)23)27-15-26-20/h4-5,9-10,13-14H,2-3,6-8,11-12,15H2,1H3
InChIKeyPZKABQGUVWNWLA-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one?
The IUPAC name of 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one (CID 54582643) is 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one.
What is the SMILES notation for 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one?
The canonical SMILES for 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one is CCCCCN1C(=O)C2(CCCc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one?
The InChIKey is PZKABQGUVWNWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-3-6-12-24-19-10-5-4-9-17(19)23(22(24)25)11-7-8-16-13-20-21(14-18(16)23)27-15-26-20/h4-5,9-10,13-14H,2-3,6-8,11-12,15H2,1H3.
What are the key properties of 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one?
1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one has a molecular weight of 363.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-pentylspiro[7,8-dihydro-6H-benzo[f][1,3]benzodioxole-5,3'-indole]-2'-one is sourced from PubChem (CID 54582643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).