ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate

C24H22N2O6 — CID 1084360

IUPACethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12
InChIInChI=1S/C24H22N2O6/c1-4-31-24(30)22-14(2)25(3)19-10-9-17(13-18(19)22)32-23(29)15-5-7-16(8-6-15)26-20(27)11-12-21(26)28/h5-10,13H,4,11-12H2,1-3H3
InChIKeyYXDOWHAOXOSSOW-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.54
Rot. Bonds5

About ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate

ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate (PubChem CID 1084360) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate
PubChem CID1084360
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12
InChIInChI=1S/C24H22N2O6/c1-4-31-24(30)22-14(2)25(3)19-10-9-17(13-18(19)22)32-23(29)15-5-7-16(8-6-15)26-20(27)11-12-21(26)28/h5-10,13H,4,11-12H2,1-3H3
InChIKeyYXDOWHAOXOSSOW-UHFFFAOYSA-N
XLogP3.54
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate (CID 1084360) is ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12.
What is the InChIKey of ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is YXDOWHAOXOSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-4-31-24(30)22-14(2)25(3)19-10-9-17(13-18(19)22)32-23(29)15-5-7-16(8-6-15)26-20(27)11-12-21(26)28/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate?
ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 1084360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).