1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one

C17H23NO4 — CID 171567428

IUPAC1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
SMILESCN1CCC2C3OC3C(=O)CC21.COc1ccccc1OC
InChIInChI=1S/C9H13NO2.C8H10O2/c1-10-3-2-5-6(10)4-7(11)9-8(5)12-9;1-9-7-5-3-4-6-8(7)10-2/h5-6,8-9H,2-4H2,1H3;3-6H,1-2H3
InChIKeyHWMREPHGIJNDGK-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.75
Rot. Bonds2

About 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one

1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one (PubChem CID 171567428) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one.

Molecular Properties

Compound Name1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
PubChem CID171567428
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
SMILESCN1CCC2C3OC3C(=O)CC21.COc1ccccc1OC
InChIInChI=1S/C9H13NO2.C8H10O2/c1-10-3-2-5-6(10)4-7(11)9-8(5)12-9;1-9-7-5-3-4-6-8(7)10-2/h5-6,8-9H,2-4H2,1H3;3-6H,1-2H3
InChIKeyHWMREPHGIJNDGK-UHFFFAOYSA-N
XLogP1.75
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethoxybenzene;1,7-dimethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
CID 171562818
1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
CID 171567506
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
1,2-dimethoxybenzene;(6R)-1-methyl-6-piperidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;molecular hydrogen
CID 171567392
1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
CID 177037119
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
CID 170747362
1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
CID 177037126
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 133125406

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one?
The IUPAC name of 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one (CID 171567428) is 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one.
What is the SMILES notation for 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one?
The canonical SMILES for 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one is CN1CCC2C3OC3C(=O)CC21.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one?
The InChIKey is HWMREPHGIJNDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C8H10O2/c1-10-3-2-5-6(10)4-7(11)9-8(5)12-9;1-9-7-5-3-4-6-8(7)10-2/h5-6,8-9H,2-4H2,1H3;3-6H,1-2H3.
What are the key properties of 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one?
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one has a molecular weight of 305.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one is sourced from PubChem (CID 171567428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).