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

C17H15ClN2O3 — CID 67281073

IUPACethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=C2C(=O)Nc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C17H15ClN2O3/c1-3-23-17(22)15-6-9(2)14(19-15)8-12-11-7-10(18)4-5-13(11)20-16(12)21/h4-8,19H,3H2,1-2H3,(H,20,21)
InChIKeyDEUASQJEJVBSPW-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.65
Rot. Bonds3

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

ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 67281073) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID67281073
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Nameethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=C2C(=O)Nc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C17H15ClN2O3/c1-3-23-17(22)15-6-9(2)14(19-15)8-12-11-7-10(18)4-5-13(11)20-16(12)21/h4-8,19H,3H2,1-2H3,(H,20,21)
InChIKeyDEUASQJEJVBSPW-UHFFFAOYSA-N
XLogP3.65
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 161427930
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
CID 158735663
5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 175425142
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate (CID 67281073) is ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C)c(C=C2C(=O)Nc3ccc(Cl)cc32)[nH]1.
What is the InChIKey of ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is DEUASQJEJVBSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-3-23-17(22)15-6-9(2)14(19-15)8-12-11-7-10(18)4-5-13(11)20-16(12)21/h4-8,19H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67281073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).