ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate

C21H19NO3 — CID 134838427

IUPACethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)19-16(13-10-8-12(2)9-11-13)17-18(22-19)14-6-4-5-7-15(14)20(17)23/h4-11,16,19,22H,3H2,1-2H3
InChIKeyPYBIFJOYUKHRFB-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.22
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate

ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate (PubChem CID 134838427) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
PubChem CID134838427
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)C1NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1
InChIInChI=1S/C21H19NO3/c1-3-25-21(24)19-16(13-10-8-12(2)9-11-13)17-18(22-19)14-6-4-5-7-15(14)20(17)23/h4-11,16,19,22H,3H2,1-2H3
InChIKeyPYBIFJOYUKHRFB-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 2918821
methyl 2-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 3899249
ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 134838428
ethyl 3-phenyl-4-[2-(2-phenylethynyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026239
ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026240
ethyl 4-(3-oxo-2-phenylinden-1-yl)-3-phenyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026241
Methyl (2r,4r,5s)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
CID 137333582
Ethyl 4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 139071105
ethyl 2-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 2817297
methyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 3151988
Ethyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5174854
ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 6618070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate (CID 134838427) is ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate is CCOC(=O)C1NC2=C(C(=O)c3ccccc32)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate?
The InChIKey is PYBIFJOYUKHRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-25-21(24)19-16(13-10-8-12(2)9-11-13)17-18(22-19)14-6-4-5-7-15(14)20(17)23/h4-11,16,19,22H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate?
ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-indeno[1,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 134838427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).