2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C19H17IN2O5 — CID 57073384

IUPAC2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccc(I)cc32)c(C(=O)OC)c1C
InChIInChI=1S/C19H17IN2O5/c1-4-27-19(25)16-9(2)15(18(24)26-3)14(21-16)8-12-11-7-10(20)5-6-13(11)22-17(12)23/h5-8,21H,4H2,1-3H3,(H,22,23)
InChIKeyWIGXQHHZDVOEGV-UHFFFAOYSA-N
MW480.26 g/mol
LogP3.38
Rot. Bonds4

About 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 57073384) has the molecular formula C19H17IN2O5 and a molecular weight of 480.26 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID57073384
Molecular FormulaC19H17IN2O5
Molecular Weight480.26 g/mol
Exact Mass480.02
IUPAC Name2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccc(I)cc32)c(C(=O)OC)c1C
InChIInChI=1S/C19H17IN2O5/c1-4-27-19(25)16-9(2)15(18(24)26-3)14(21-16)8-12-11-7-10(20)5-6-13(11)22-17(12)23/h5-8,21H,4H2,1-3H3,(H,22,23)
InChIKeyWIGXQHHZDVOEGV-UHFFFAOYSA-N
XLogP3.38
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-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

Related Compounds

ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate
CID 57020118
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 67281468
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 69054134
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccc(I)cc32)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WIGXQHHZDVOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O5/c1-4-27-19(25)16-9(2)15(18(24)26-3)14(21-16)8-12-11-7-10(20)5-6-13(11)22-17(12)23/h5-8,21H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 480.26 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 57073384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).