1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione

C9H13NO2 — CID 12937319

IUPAC1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CCCCC21
InChIInChI=1S/C9H13NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h6-7H,2-5H2,1H3
InChIKeyZWUSHYOKIBZQHY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.59
Rot. Bonds

About 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione

1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione (PubChem CID 12937319) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione
PubChem CID12937319
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CCCCC21
InChIInChI=1S/C9H13NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h6-7H,2-5H2,1H3
InChIKeyZWUSHYOKIBZQHY-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione 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

Methyl (3aR,7aR)-4-oxooctahydro-1hindole-1-carboxylate
CID 44814637
(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-indol-5-one
CID 16059882
(3aR,7R,7aS)-1-acetyl-7-methyl-3,3a,4,6,7,7a-hexahydro-2H-indol-5-one
CID 16059890
(3aS,7aS)-1-acetyl-7a-methyl-2,3,3a,4,6,7-hexahydroindol-5-one
CID 16059891
Hexahydro-1h-indole-2,3-dione
CID 57994049
methyl (3aR,7aR)-4-oxo-octahydro-1H-indole-1-carboxylate
CID 67174579
5,6,7-trifluoro-3a,4,5,6,7,7a-hexahydro-1H-indole-2,3-dione
CID 145861941
4,5-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole-2,3-dione
CID 145861943
5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole-2,3-dione
CID 145861945
5,7-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole-2,3-dione
CID 145861947
1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 14190554
1-acetyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 12345007

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione?
The IUPAC name of 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione (CID 12937319) is 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione.
What is the SMILES notation for 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione?
The canonical SMILES for 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione is CN1C(=O)C(=O)C2CCCCC21.
What is the InChIKey of 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione?
The InChIKey is ZWUSHYOKIBZQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione?
1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione has a molecular weight of 167.21 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a,4,5,6,7,7a-hexahydroindole-2,3-dione is sourced from PubChem (CID 12937319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).