3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one

C22H26N2O3 — CID 138982873

IUPAC3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one
SMILESCON1C(=O)C2(Cc3cnc(CCCCO)cc3C2(C)C)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-21(2)18-12-16(8-6-7-11-25)23-14-15(18)13-22(21)17-9-4-5-10-19(17)24(27-3)20(22)26/h4-5,9-10,12,14,25H,6-8,11,13H2,1-3H3
InChIKeyMIOJAMZJKCZMMB-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.08
Rot. Bonds5

About 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one

3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one (PubChem CID 138982873) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one
PubChem CID138982873
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one
SMILESCON1C(=O)C2(Cc3cnc(CCCCO)cc3C2(C)C)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-21(2)18-12-16(8-6-7-11-25)23-14-15(18)13-22(21)17-9-4-5-10-19(17)24(27-3)20(22)26/h4-5,9-10,12,14,25H,6-8,11,13H2,1-3H3
InChIKeyMIOJAMZJKCZMMB-UHFFFAOYSA-N
XLogP3.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.08
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 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one?
The IUPAC name of 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one (CID 138982873) is 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one?
The canonical SMILES for 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one is CON1C(=O)C2(Cc3cnc(CCCCO)cc3C2(C)C)c2ccccc21.
What is the InChIKey of 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one?
The InChIKey is MIOJAMZJKCZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-21(2)18-12-16(8-6-7-11-25)23-14-15(18)13-22(21)17-9-4-5-10-19(17)24(27-3)20(22)26/h4-5,9-10,12,14,25H,6-8,11,13H2,1-3H3.
What are the key properties of 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one?
3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one has a molecular weight of 366.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-1'-methoxy-5,5-dimethylspiro[7H-cyclopenta[c]pyridine-6,3'-indole]-2'-one is sourced from PubChem (CID 138982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).