2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde

C16H12ClNOS — CID 2763795

IUPAC2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde
SMILESCn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21
InChIInChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3
InChIKeyYWJPKXRAUPCQFC-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.80
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde

2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde (PubChem CID 2763795) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde
PubChem CID2763795
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde
SMILESCn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21
InChIInChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3
InChIKeyYWJPKXRAUPCQFC-UHFFFAOYSA-N
XLogP4.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde (CID 2763795) is 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde is Cn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde?
The InChIKey is YWJPKXRAUPCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde?
2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde has a molecular weight of 301.80 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 2763795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).