methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate

C19H17IN2O2S — CID 129113824

IUPACmethyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate
SMILESC=Cc1nc(-c2cccc3c2c(C)cn3SI)cc(C)c1C(=O)OC
InChIInChI=1S/C19H17IN2O2S/c1-5-14-18(19(23)24-4)11(2)9-15(21-14)13-7-6-8-16-17(13)12(3)10-22(16)25-20/h5-10H,1H2,2-4H3
InChIKeyNBECLCGADSPOOJ-UHFFFAOYSA-N
MW464.33 g/mol
LogP5.60
Rot. Bonds4

About methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate

methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate (PubChem CID 129113824) has the molecular formula C19H17IN2O2S and a molecular weight of 464.33 g/mol. Its IUPAC name is methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate
PubChem CID129113824
Molecular FormulaC19H17IN2O2S
Molecular Weight464.33 g/mol
Exact Mass464.01
IUPAC Namemethyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate
SMILESC=Cc1nc(-c2cccc3c2c(C)cn3SI)cc(C)c1C(=O)OC
InChIInChI=1S/C19H17IN2O2S/c1-5-14-18(19(23)24-4)11(2)9-15(21-14)13-7-6-8-16-17(13)12(3)10-22(16)25-20/h5-10H,1H2,2-4H3
InChIKeyNBECLCGADSPOOJ-UHFFFAOYSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate (CID 129113824) is methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate is C=Cc1nc(-c2cccc3c2c(C)cn3SI)cc(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate?
The InChIKey is NBECLCGADSPOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2S/c1-5-14-18(19(23)24-4)11(2)9-15(21-14)13-7-6-8-16-17(13)12(3)10-22(16)25-20/h5-10H,1H2,2-4H3.
What are the key properties of methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate?
methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate has a molecular weight of 464.33 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-6-(1-iodosulfanyl-3-methylindol-4-yl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 129113824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).