ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate

C22H19NO3 — CID 14341438

IUPACethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)c1ccccc1-2
InChIInChI=1S/C22H19NO3/c1-3-26-22(25)18-14(2)23(13-15-9-5-4-6-10-15)20-19(18)16-11-7-8-12-17(16)21(20)24/h4-12H,3,13H2,1-2H3
InChIKeyXTAVLUYXWMXQQJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.23
Rot. Bonds4

About ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate

ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate (PubChem CID 14341438) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
PubChem CID14341438
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Nameethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)c1ccccc1-2
InChIInChI=1S/C22H19NO3/c1-3-26-22(25)18-14(2)23(13-15-9-5-4-6-10-15)20-19(18)16-11-7-8-12-17(16)21(20)24/h4-12H,3,13H2,1-2H3
InChIKeyXTAVLUYXWMXQQJ-UHFFFAOYSA-N
XLogP4.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_I(2)', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
CID 141144049
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate (CID 14341438) is ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate is CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate?
The InChIKey is XTAVLUYXWMXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-3-26-22(25)18-14(2)23(13-15-9-5-4-6-10-15)20-19(18)16-11-7-8-12-17(16)21(20)24/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate?
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate is sourced from PubChem (CID 14341438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).