1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one

C22H23NO3 — CID 11998203

IUPAC1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(CCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C22H23NO3/c1-2-3-6-11-23-18-8-5-4-7-16(18)22(21(23)24)10-9-15-12-19-20(13-17(15)22)26-14-25-19/h4-5,7-8,12-13H,2-3,6,9-11,14H2,1H3
InChIKeySKMITBUYSAXHIH-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds4

About 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 11998203) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID11998203
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(CCc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C22H23NO3/c1-2-3-6-11-23-18-8-5-4-7-16(18)22(21(23)24)10-9-15-12-19-20(13-17(15)22)26-14-25-19/h4-5,7-8,12-13H,2-3,6,9-11,14H2,1H3
InChIKeySKMITBUYSAXHIH-UHFFFAOYSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.18
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[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 11998203) is 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(CCc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is SKMITBUYSAXHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-3-6-11-23-18-8-5-4-7-16(18)22(21(23)24)10-9-15-12-19-20(13-17(15)22)26-14-25-19/h4-5,7-8,12-13H,2-3,6,9-11,14H2,1H3.
What are the key properties of 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 349.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-pentylspiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 11998203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).