methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate

C12H12INO3 — CID 70422776

IUPACmethyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(O)c(CI)c12
InChIInChI=1S/C12H12INO3/c1-17-11(16)4-7-6-14-9-2-3-10(15)8(5-13)12(7)9/h2-3,6,14-15H,4-5H2,1H3
InChIKeyZNJWBYJJFMPVHQ-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate

methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate (PubChem CID 70422776) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate
PubChem CID70422776
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Namemethyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(O)c(CI)c12
InChIInChI=1S/C12H12INO3/c1-17-11(16)4-7-6-14-9-2-3-10(15)8(5-13)12(7)9/h2-3,6,14-15H,4-5H2,1H3
InChIKeyZNJWBYJJFMPVHQ-UHFFFAOYSA-N
XLogP2.52
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate (CID 70422776) is methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(O)c(CI)c12.
What is the InChIKey of methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate?
The InChIKey is ZNJWBYJJFMPVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-17-11(16)4-7-6-14-9-2-3-10(15)8(5-13)12(7)9/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate?
methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate has a molecular weight of 345.14 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 70422776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).