[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C22H24N2O5 — CID 7939925

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCCc1cccc2c(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c[nH]c12
InChIInChI=1S/C22H24N2O5/c1-2-13-6-5-9-14-17(10-23-20(13)14)18(25)12-29-19(26)11-24-21(27)15-7-3-4-8-16(15)22(24)28/h5-6,9-10,15-16,23H,2-4,7-8,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyJCJYBBYWIRMGQT-HOTGVXAUSA-N
MW396.44 g/mol
LogP2.63
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7939925) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7939925
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCCc1cccc2c(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c[nH]c12
InChIInChI=1S/C22H24N2O5/c1-2-13-6-5-9-14-17(10-23-20(13)14)18(25)12-29-19(26)11-24-21(27)15-7-3-4-8-16(15)22(24)28/h5-6,9-10,15-16,23H,2-4,7-8,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyJCJYBBYWIRMGQT-HOTGVXAUSA-N
XLogP2.63
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate 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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635186
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847117
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793497
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 40699473
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671719
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939857
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466397
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906706
ethyl 1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 26371565
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2443585
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 7939925) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is CCc1cccc2c(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is JCJYBBYWIRMGQT-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-13-6-5-9-14-17(10-23-20(13)14)18(25)12-29-19(26)11-24-21(27)15-7-3-4-8-16(15)22(24)28/h5-6,9-10,15-16,23H,2-4,7-8,11-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 396.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7939925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).