[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

C23H26N2O5 — CID 7635186

IUPAC[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
SMILESCCc1cccc2c(C(=O)COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c[nH]c12
InChIInChI=1S/C23H26N2O5/c1-2-14-6-5-9-15-18(12-24-21(14)15)19(26)13-30-20(27)10-11-25-22(28)16-7-3-4-8-17(16)23(25)29/h5-6,9,12,16-17,24H,2-4,7-8,10-11,13H2,1H3/t16-,17-/m0/s1
InChIKeyYVFVHNWRXKNBEN-IRXDYDNUSA-N
MW410.47 g/mol
LogP3.02
Rot. Bonds7

About [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

[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 (PubChem CID 7635186) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID7635186
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[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
SMILESCCc1cccc2c(C(=O)COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c[nH]c12
InChIInChI=1S/C23H26N2O5/c1-2-14-6-5-9-15-18(12-24-21(14)15)19(26)13-30-20(27)10-11-25-22(28)16-7-3-4-8-17(16)23(25)29/h5-6,9,12,16-17,24H,2-4,7-8,10-11,13H2,1H3/t16-,17-/m0/s1
InChIKeyYVFVHNWRXKNBEN-IRXDYDNUSA-N
XLogP3.02
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.02
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] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[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
[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] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671719
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 40699473
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 40701511
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2128394
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871052
naphthalen-1-ylmethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635103
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635249
ethyl 1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 26371565
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] 4-(1H-indol-3-yl)butanoate
CID 7659172

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1cccc2c(C(=O)COC(=O)CCN3C(=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] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is YVFVHNWRXKNBEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-14-6-5-9-15-18(12-24-21(14)15)19(26)13-30-20(27)10-11-25-22(28)16-7-3-4-8-17(16)23(25)29/h5-6,9,12,16-17,24H,2-4,7-8,10-11,13H2,1H3/t16-,17-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 410.47 g/mol, XLogP of 3.02, 7 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] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).