cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate

C15H16INO3S — CID 144767676

IUPACcyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(SI)c12.O=C1CCCC1
InChIInChI=1S/C10H8INO2S.C5H8O/c1-14-10(13)8-4-2-3-7-5-6-12(15-11)9(7)8;6-5-3-1-2-4-5/h2-6H,1H3;1-4H2
InChIKeyMKLJNWVQTVLOHU-UHFFFAOYSA-N
MW417.27 g/mol
LogP4.40
Rot. Bonds2

About cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate

cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate (PubChem CID 144767676) has the molecular formula C15H16INO3S and a molecular weight of 417.27 g/mol. Its IUPAC name is cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate.

Molecular Properties

Compound Namecyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
PubChem CID144767676
Molecular FormulaC15H16INO3S
Molecular Weight417.27 g/mol
Exact Mass416.99
IUPAC Namecyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(SI)c12.O=C1CCCC1
InChIInChI=1S/C10H8INO2S.C5H8O/c1-14-10(13)8-4-2-3-7-5-6-12(15-11)9(7)8;6-5-3-1-2-4-5/h2-6H,1H3;1-4H2
InChIKeyMKLJNWVQTVLOHU-UHFFFAOYSA-N
XLogP4.40
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-formylindole-7-carboxylate
CID 139994209
methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate
CID 126575252
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
CID 141436440
methyl 2-[4-hydroxy-3-(2-methoxycarbonylphenyl)sulfanyl-2-oxoimidazol-1-yl]sulfanylbenzoate
CID 54385675
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 13416679
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
methyl 6-oxo-9-propan-2-yl-7,8-dihydro-5H-carbazole-1-carboxylate
CID 84613276
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260

Frequently Asked Questions

What is the IUPAC name of cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate?
The IUPAC name of cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate (CID 144767676) is cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate.
What is the SMILES notation for cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate?
The canonical SMILES for cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate is COC(=O)c1cccc2ccn(SI)c12.O=C1CCCC1.
What is the InChIKey of cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate?
The InChIKey is MKLJNWVQTVLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2S.C5H8O/c1-14-10(13)8-4-2-3-7-5-6-12(15-11)9(7)8;6-5-3-1-2-4-5/h2-6H,1H3;1-4H2.
What are the key properties of cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate?
cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate has a molecular weight of 417.27 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate is sourced from PubChem (CID 144767676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).