3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol

C13H21NO3 — CID 155152173

IUPAC3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol
SMILESCCOC1OC1C1C2=CC(O)CCC2NC1C
InChIInChI=1S/C13H21NO3/c1-3-16-13-12(17-13)11-7(2)14-10-5-4-8(15)6-9(10)11/h6-8,10-15H,3-5H2,1-2H3
InChIKeyUDYKYBZAEMKLNQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.81
Rot. Bonds3

About 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol

3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol (PubChem CID 155152173) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol.

Molecular Properties

Compound Name3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol
PubChem CID155152173
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol
SMILESCCOC1OC1C1C2=CC(O)CCC2NC1C
InChIInChI=1S/C13H21NO3/c1-3-16-13-12(17-13)11-7(2)14-10-5-4-8(15)6-9(10)11/h6-8,10-15H,3-5H2,1-2H3
InChIKeyUDYKYBZAEMKLNQ-UHFFFAOYSA-N
XLogP0.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol?
The IUPAC name of 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol (CID 155152173) is 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol.
What is the SMILES notation for 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol?
The canonical SMILES for 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol is CCOC1OC1C1C2=CC(O)CCC2NC1C.
What is the InChIKey of 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol?
The InChIKey is UDYKYBZAEMKLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-16-13-12(17-13)11-7(2)14-10-5-4-8(15)6-9(10)11/h6-8,10-15H,3-5H2,1-2H3.
What are the key properties of 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol?
3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol has a molecular weight of 239.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyoxiran-2-yl)-2-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-5-ol is sourced from PubChem (CID 155152173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).