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

C21H24N2O5 — CID 2998126

IUPAC4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H24N2O5/c1-5-27-20(25)18-13(3)19(22-14(18)4)21(26)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
InChIKeyKIUGNNGUOVEJQC-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.94
Rot. Bonds5

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

4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2998126) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2998126
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H24N2O5/c1-5-27-20(25)18-13(3)19(22-14(18)4)21(26)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
InChIKeyKIUGNNGUOVEJQC-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2998126) is 4-O-ethyl 2-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 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KIUGNNGUOVEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-27-20(25)18-13(3)19(22-14(18)4)21(26)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 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-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 4-O-ethyl 2-O-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2998126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).