3-(isothiocyanatomethyl)-1-methoxyindole

C11H10N2OS — CID 14206111

IUPAC3-(isothiocyanatomethyl)-1-methoxyindole
SMILESCOn1cc(CN=C=S)c2ccccc21
InChIInChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
InChIKeyFLURSKCCKANNKS-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.30
Rot. Bonds3

About 3-(isothiocyanatomethyl)-1-methoxyindole

3-(isothiocyanatomethyl)-1-methoxyindole (PubChem CID 14206111) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-1-methoxyindole.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-1-methoxyindole
PubChem CID14206111
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-(isothiocyanatomethyl)-1-methoxyindole
SMILESCOn1cc(CN=C=S)c2ccccc21
InChIInChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
InChIKeyFLURSKCCKANNKS-UHFFFAOYSA-N
XLogP2.30
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-1-methoxyindole?
The IUPAC name of 3-(isothiocyanatomethyl)-1-methoxyindole (CID 14206111) is 3-(isothiocyanatomethyl)-1-methoxyindole.
What is the SMILES notation for 3-(isothiocyanatomethyl)-1-methoxyindole?
The canonical SMILES for 3-(isothiocyanatomethyl)-1-methoxyindole is COn1cc(CN=C=S)c2ccccc21.
What is the InChIKey of 3-(isothiocyanatomethyl)-1-methoxyindole?
The InChIKey is FLURSKCCKANNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3.
What are the key properties of 3-(isothiocyanatomethyl)-1-methoxyindole?
3-(isothiocyanatomethyl)-1-methoxyindole has a molecular weight of 218.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-1-methoxyindole is sourced from PubChem (CID 14206111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).