ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate

C19H20N2O3 — CID 54030340

IUPACethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C=C2C(=O)Nc3ccccc32)n(C)c1C
InChIInChI=1S/C19H20N2O3/c1-5-24-19(23)17-11(2)16(21(4)12(17)3)10-14-13-8-6-7-9-15(13)20-18(14)22/h6-10H,5H2,1-4H3,(H,20,22)
InChIKeyLFCZXHKBRIZBDT-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.31
Rot. Bonds3

About ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate (PubChem CID 54030340) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate
PubChem CID54030340
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C=C2C(=O)Nc3ccccc32)n(C)c1C
InChIInChI=1S/C19H20N2O3/c1-5-24-19(23)17-11(2)16(21(4)12(17)3)10-14-13-8-6-7-9-15(13)20-18(14)22/h6-10H,5H2,1-4H3,(H,20,22)
InChIKeyLFCZXHKBRIZBDT-UHFFFAOYSA-N
XLogP3.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
CID 152737640
ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
CID 135449526
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
CID 126117601
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
2-(6-fluoro-3-oxo-1,2-benzoselenazol-2-yl)ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 71660020
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate (CID 54030340) is ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C=C2C(=O)Nc3ccccc32)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate?
The InChIKey is LFCZXHKBRIZBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-5-24-19(23)17-11(2)16(21(4)12(17)3)10-14-13-8-6-7-9-15(13)20-18(14)22/h6-10H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 54030340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).