1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone

C11H10INO2 — CID 133055461

IUPAC1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone
SMILESCC(=O)n1c(CO)c(I)c2ccccc21
InChIInChI=1S/C11H10INO2/c1-7(15)13-9-5-3-2-4-8(9)11(12)10(13)6-14/h2-5,14H,6H2,1H3
InChIKeyWHUPVMQZJBQFGA-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.40
Rot. Bonds1

About 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone

1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone (PubChem CID 133055461) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone
PubChem CID133055461
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Name1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone
SMILESCC(=O)n1c(CO)c(I)c2ccccc21
InChIInChI=1S/C11H10INO2/c1-7(15)13-9-5-3-2-4-8(9)11(12)10(13)6-14/h2-5,14H,6H2,1H3
InChIKeyWHUPVMQZJBQFGA-UHFFFAOYSA-N
XLogP2.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone (CID 133055461) is 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone is CC(=O)n1c(CO)c(I)c2ccccc21.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone?
The InChIKey is WHUPVMQZJBQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-7(15)13-9-5-3-2-4-8(9)11(12)10(13)6-14/h2-5,14H,6H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone?
1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone has a molecular weight of 315.11 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-iodoindol-1-yl]ethanone is sourced from PubChem (CID 133055461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).