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

C18H15IN2O5 — CID 57020118

IUPACdimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c(C)c(C=C2C(=O)Nc3ccc(I)cc32)c1C(=O)OC
InChIInChI=1S/C18H15IN2O5/c1-8-10(14(17(23)25-2)15(20-8)18(24)26-3)7-12-11-6-9(19)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,21,22)
InChIKeyAOENHWYWBGXWHM-UHFFFAOYSA-N
MW466.23 g/mol
LogP2.99
Rot. Bonds3

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

dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate (PubChem CID 57020118) has the molecular formula C18H15IN2O5 and a molecular weight of 466.23 g/mol. Its IUPAC name is dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate
PubChem CID57020118
Molecular FormulaC18H15IN2O5
Molecular Weight466.23 g/mol
Exact Mass466.00
IUPAC Namedimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c(C)c(C=C2C(=O)Nc3ccc(I)cc32)c1C(=O)OC
InChIInChI=1S/C18H15IN2O5/c1-8-10(14(17(23)25-2)15(20-8)18(24)26-3)7-12-11-6-9(19)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,21,22)
InChIKeyAOENHWYWBGXWHM-UHFFFAOYSA-N
XLogP2.99
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
3-[(2,6-difluorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57053949
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2-methylselenophene-3-carboxylic acid
CID 74943700
3-[(2-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57069797
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate (CID 57020118) is dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate is COC(=O)c1[nH]c(C)c(C=C2C(=O)Nc3ccc(I)cc32)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate?
The InChIKey is AOENHWYWBGXWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O5/c1-8-10(14(17(23)25-2)15(20-8)18(24)26-3)7-12-11-6-9(19)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,21,22).
What are the key properties of dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate?
dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate has a molecular weight of 466.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 57020118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).