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

C20H22N2O5 — CID 2089757

IUPAC2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C20H22N2O5/c1-4-26-19(24)17-12(2)18(21-13(17)3)20(25)27-11-16(23)22-10-9-14-7-5-6-8-15(14)22/h5-8,21H,4,9-11H2,1-3H3
InChIKeyKEQQXTZVMDDHIV-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.55
Rot. Bonds5

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

2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2089757) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2089757
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C20H22N2O5/c1-4-26-19(24)17-12(2)18(21-13(17)3)20(25)27-11-16(23)22-10-9-14-7-5-6-8-15(14)22/h5-8,21H,4,9-11H2,1-3H3
InChIKeyKEQQXTZVMDDHIV-UHFFFAOYSA-N
XLogP2.55
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Vegf receptor 2 kinase inhibitor I
CID 6419834
4-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2430126
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester
CID 2483195
2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2560898
4-Ethyl 2-[(4-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 24242464
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5354037
4-Methyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 11150615
ethyl 5-[(Z)-[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 117889747
2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 657789
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2089757) is 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C.
What is the InChIKey of 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KEQQXTZVMDDHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-26-19(24)17-12(2)18(21-13(17)3)20(25)27-11-16(23)22-10-9-14-7-5-6-8-15(14)22/h5-8,21H,4,9-11H2,1-3H3.
What are the key properties of 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2089757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).