methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate

C11H9BrINO2S — CID 138641352

IUPACmethyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cc(C)n(SI)c12
InChIInChI=1S/C11H9BrINO2S/c1-6-5-8-9(12)4-3-7(11(15)16-2)10(8)14(6)17-13/h3-5H,1-2H3
InChIKeyPPXNASWHLMXXTJ-UHFFFAOYSA-N
MW426.07 g/mol
LogP4.35
Rot. Bonds2

About methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate

methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate (PubChem CID 138641352) has the molecular formula C11H9BrINO2S and a molecular weight of 426.07 g/mol. Its IUPAC name is methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate
PubChem CID138641352
Molecular FormulaC11H9BrINO2S
Molecular Weight426.07 g/mol
Exact Mass424.86
IUPAC Namemethyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cc(C)n(SI)c12
InChIInChI=1S/C11H9BrINO2S/c1-6-5-8-9(12)4-3-7(11(15)16-2)10(8)14(6)17-13/h3-5H,1-2H3
InChIKeyPPXNASWHLMXXTJ-UHFFFAOYSA-N
XLogP4.35
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.07
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-1-methylindazole-7-carboxylate
CID 131382955
methyl 2-bromo-5-methylbenzoate
CID 15110996
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate
CID 167501578
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
CID 143032379
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
CID 170794940
methyl 1,4-dimethylindazole-7-carboxylate
CID 58524149

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate?
The IUPAC name of methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate (CID 138641352) is methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate?
The canonical SMILES for methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate is COC(=O)c1ccc(Br)c2cc(C)n(SI)c12.
What is the InChIKey of methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate?
The InChIKey is PPXNASWHLMXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO2S/c1-6-5-8-9(12)4-3-7(11(15)16-2)10(8)14(6)17-13/h3-5H,1-2H3.
What are the key properties of methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate?
methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate has a molecular weight of 426.07 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-iodosulfanyl-2-methylindole-7-carboxylate is sourced from PubChem (CID 138641352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).