2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H24N2O5 — CID 3903991

IUPAC2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H24N2O5/c1-5-27-21(26)19-13(3)18(14(4)22-19)20(25)28-11-17(24)23-12(2)10-15-8-6-7-9-16(15)23/h6-9,12,22H,5,10-11H2,1-4H3
InChIKeyHJSLVTHOEHZQLP-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.94
Rot. Bonds5

About 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 3903991) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID3903991
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H24N2O5/c1-5-27-21(26)19-13(3)18(14(4)22-19)20(25)28-11-17(24)23-12(2)10-15-8-6-7-9-16(15)23/h6-9,12,22H,5,10-11H2,1-4H3
InChIKeyHJSLVTHOEHZQLP-UHFFFAOYSA-N
XLogP2.94
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 3903991) is 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HJSLVTHOEHZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-27-21(26)19-13(3)18(14(4)22-19)20(25)28-11-17(24)23-12(2)10-15-8-6-7-9-16(15)23/h6-9,12,22H,5,10-11H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).