2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole

C19H16ClNOS — CID 42598998

IUPAC2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole
SMILESCn1c(SCC#CCOc2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C19H16ClNOS/c1-21-17-10-4-2-8-15(17)14-19(21)23-13-7-6-12-22-18-11-5-3-9-16(18)20/h2-5,8-11,14H,12-13H2,1H3
InChIKeyFLOGDOUJXUZMQL-UHFFFAOYSA-N
MW341.86 g/mol
LogP5.01
Rot. Bonds4

About 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole

2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole (PubChem CID 42598998) has the molecular formula C19H16ClNOS and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole
PubChem CID42598998
Molecular FormulaC19H16ClNOS
Molecular Weight341.86 g/mol
Exact Mass341.06
IUPAC Name2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole
SMILESCn1c(SCC#CCOc2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C19H16ClNOS/c1-21-17-10-4-2-8-15(17)14-19(21)23-13-7-6-12-22-18-11-5-3-9-16(18)20/h2-5,8-11,14H,12-13H2,1H3
InChIKeyFLOGDOUJXUZMQL-UHFFFAOYSA-N
XLogP5.01
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole?
The IUPAC name of 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole (CID 42598998) is 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole?
The canonical SMILES for 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole is Cn1c(SCC#CCOc2ccccc2Cl)cc2ccccc21.
What is the InChIKey of 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole?
The InChIKey is FLOGDOUJXUZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNOS/c1-21-17-10-4-2-8-15(17)14-19(21)23-13-7-6-12-22-18-11-5-3-9-16(18)20/h2-5,8-11,14H,12-13H2,1H3.
What are the key properties of 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole?
2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole has a molecular weight of 341.86 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenoxy)but-2-ynylsulfanyl]-1-methylindole is sourced from PubChem (CID 42598998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).