ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate

C23H20N2O6 — CID 1251193

IUPACethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cccc(OC(=O)CN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C23H20N2O6/c1-4-30-23(29)19-13(2)24(3)16-10-7-11-17(20(16)19)31-18(26)12-25-21(27)14-8-5-6-9-15(14)22(25)28/h5-11H,4,12H2,1-3H3
InChIKeyDSWMJYBTPLQDFG-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate

ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate (PubChem CID 1251193) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate
PubChem CID1251193
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Nameethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cccc(OC(=O)CN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C23H20N2O6/c1-4-30-23(29)19-13(2)24(3)16-10-7-11-17(20(16)19)31-18(26)12-25-21(27)14-8-5-6-9-15(14)22(25)28/h5-11H,4,12H2,1-3H3
InChIKeyDSWMJYBTPLQDFG-UHFFFAOYSA-N
XLogP2.87
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409760
ethyl 4-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409761
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate (CID 1251193) is ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2cccc(OC(=O)CN3C(=O)c4ccccc4C3=O)c12.
What is the InChIKey of ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is DSWMJYBTPLQDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-4-30-23(29)19-13(2)24(3)16-10-7-11-17(20(16)19)31-18(26)12-25-21(27)14-8-5-6-9-15(14)22(25)28/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate?
ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 1251193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).