[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate

C16H11ClN2S — CID 127048484

IUPAC[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate
SMILESCn1c(-c2ccc(Cl)cc2)c(SC#N)c2ccccc21
InChIInChI=1S/C16H11ClN2S/c1-19-14-5-3-2-4-13(14)16(20-10-18)15(19)11-6-8-12(17)9-7-11/h2-9H,1H3
InChIKeyZUFXJFVIDDLSMQ-UHFFFAOYSA-N
MW298.80 g/mol
LogP5.07
Rot. Bonds2

About [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate

[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate (PubChem CID 127048484) has the molecular formula C16H11ClN2S and a molecular weight of 298.80 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate
PubChem CID127048484
Molecular FormulaC16H11ClN2S
Molecular Weight298.80 g/mol
Exact Mass298.03
IUPAC Name[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate
SMILESCn1c(-c2ccc(Cl)cc2)c(SC#N)c2ccccc21
InChIInChI=1S/C16H11ClN2S/c1-19-14-5-3-2-4-13(14)16(20-10-18)15(19)11-6-8-12(17)9-7-11/h2-9H,1H3
InChIKeyZUFXJFVIDDLSMQ-UHFFFAOYSA-N
XLogP5.07
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate?
The IUPAC name of [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate (CID 127048484) is [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate.
What is the SMILES notation for [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate?
The canonical SMILES for [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate is Cn1c(-c2ccc(Cl)cc2)c(SC#N)c2ccccc21.
What is the InChIKey of [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate?
The InChIKey is ZUFXJFVIDDLSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S/c1-19-14-5-3-2-4-13(14)16(20-10-18)15(19)11-6-8-12(17)9-7-11/h2-9H,1H3.
What are the key properties of [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate?
[2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate has a molecular weight of 298.80 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1-methylindol-3-yl] thiocyanate is sourced from PubChem (CID 127048484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).