5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione

C19H22N2O3 — CID 95771656

IUPAC5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESC[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C19H22N2O3/c1-11-9-12-5-3-4-6-16(12)21(11)17(22)13-7-8-14-15(10-13)19(24)20(2)18(14)23/h7-8,10-12,16H,3-6,9H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyQGGQZLZUZAVOLI-HSMVNMDESA-N
MW326.40 g/mol
LogP2.71
Rot. Bonds1

About 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione

5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 95771656) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione
PubChem CID95771656
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESC[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C19H22N2O3/c1-11-9-12-5-3-4-6-16(12)21(11)17(22)13-7-8-14-15(10-13)19(24)20(2)18(14)23/h7-8,10-12,16H,3-6,9H2,1-2H3/t11-,12-,16+/m1/s1
InChIKeyQGGQZLZUZAVOLI-HSMVNMDESA-N
XLogP2.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168938
4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyridine-2-carboxylic acid
CID 119185128
N-cyclopentyl-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 6460881
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 75501443
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
5-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
CID 124864128
5-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1,2-dimethylpyridin-4-one
CID 124864129
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
2-methyl-5-[(5S)-2,2,5-trimethylmorpholine-4-carbonyl]isoindole-1,3-dione
CID 136581210
5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1,3-dihydroindol-2-one
CID 102711419
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119485321
[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-methoxypyridazin-3-yl)methanone
CID 100893285

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione (CID 95771656) is 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione is C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione?
The InChIKey is QGGQZLZUZAVOLI-HSMVNMDESA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11-9-12-5-3-4-6-16(12)21(11)17(22)13-7-8-14-15(10-13)19(24)20(2)18(14)23/h7-8,10-12,16H,3-6,9H2,1-2H3/t11-,12-,16+/m1/s1.
What are the key properties of 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione?
5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 95771656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).