iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate

C12H12INO3 — CID 170050875

IUPACiodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate
SMILESCc1c(CCC(=O)OI)[nH]c2ccc(O)cc12
InChIInChI=1S/C12H12INO3/c1-7-9-6-8(15)2-3-11(9)14-10(7)4-5-12(16)17-13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyWFRLGPONVYKBFV-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.01
Rot. Bonds3

About iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate

iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate (PubChem CID 170050875) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nameiodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate
PubChem CID170050875
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Nameiodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate
SMILESCc1c(CCC(=O)OI)[nH]c2ccc(O)cc12
InChIInChI=1S/C12H12INO3/c1-7-9-6-8(15)2-3-11(9)14-10(7)4-5-12(16)17-13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyWFRLGPONVYKBFV-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate?
The IUPAC name of iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate (CID 170050875) is iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate.
What is the SMILES notation for iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate?
The canonical SMILES for iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate is Cc1c(CCC(=O)OI)[nH]c2ccc(O)cc12.
What is the InChIKey of iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate?
The InChIKey is WFRLGPONVYKBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-7-9-6-8(15)2-3-11(9)14-10(7)4-5-12(16)17-13/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate?
iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate has a molecular weight of 345.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate is sourced from PubChem (CID 170050875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).