methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate

C13H13I2NO3 — CID 53247966

IUPACmethyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate
SMILESCOC(=O)CC1(CI)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C13H13I2NO3/c1-16-10-4-3-8(15)5-9(10)13(7-14,12(16)18)6-11(17)19-2/h3-5H,6-7H2,1-2H3
InChIKeyDSIINGNSGFKDSL-UHFFFAOYSA-N
MW485.06 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate

methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate (PubChem CID 53247966) has the molecular formula C13H13I2NO3 and a molecular weight of 485.06 g/mol. Its IUPAC name is methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate
PubChem CID53247966
Molecular FormulaC13H13I2NO3
Molecular Weight485.06 g/mol
Exact Mass484.90
IUPAC Namemethyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate
SMILESCOC(=O)CC1(CI)C(=O)N(C)c2ccc(I)cc21
InChIInChI=1S/C13H13I2NO3/c1-16-10-4-3-8(15)5-9(10)13(7-14,12(16)18)6-11(17)19-2/h3-5H,6-7H2,1-2H3
InChIKeyDSIINGNSGFKDSL-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate?
The IUPAC name of methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate (CID 53247966) is methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate is COC(=O)CC1(CI)C(=O)N(C)c2ccc(I)cc21.
What is the InChIKey of methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate?
The InChIKey is DSIINGNSGFKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO3/c1-16-10-4-3-8(15)5-9(10)13(7-14,12(16)18)6-11(17)19-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate?
methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate has a molecular weight of 485.06 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-iodo-3-(iodomethyl)-1-methyl-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 53247966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).