diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

C22H26N2O4 — CID 1288214

IUPACdiethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C22H26N2O4/c1-5-27-21(25)19-14(3)24(15(4)20(19)22(26)28-6-2)12-11-16-13-23-18-10-8-7-9-17(16)18/h7-10,13,23H,5-6,11-12H2,1-4H3
InChIKeyDKDASDXFVHOAAZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.18
Rot. Bonds7

About diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 1288214) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID1288214
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namediethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C22H26N2O4/c1-5-27-21(25)19-14(3)24(15(4)20(19)22(26)28-6-2)12-11-16-13-23-18-10-8-7-9-17(16)18/h7-10,13,23H,5-6,11-12H2,1-4H3
InChIKeyDKDASDXFVHOAAZ-UHFFFAOYSA-N
XLogP4.18
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 1288214) is diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2c[nH]c3ccccc23)c1C.
What is the InChIKey of diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is DKDASDXFVHOAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-27-21(25)19-14(3)24(15(4)20(19)22(26)28-6-2)12-11-16-13-23-18-10-8-7-9-17(16)18/h7-10,13,23H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 1288214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).