2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole

C22H17NOS — CID 24818819

IUPAC2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
SMILESCOc1ccc(-c2c(C#Cc3ccsc3)c3ccccc3n2C)cc1
InChIInChI=1S/C22H17NOS/c1-23-21-6-4-3-5-19(21)20(12-7-16-13-14-25-15-16)22(23)17-8-10-18(24-2)11-9-17/h3-6,8-11,13-15H,1-2H3
InChIKeyZSYKOMAYFHDKBR-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.32
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole

2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole (PubChem CID 24818819) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
PubChem CID24818819
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
SMILESCOc1ccc(-c2c(C#Cc3ccsc3)c3ccccc3n2C)cc1
InChIInChI=1S/C22H17NOS/c1-23-21-6-4-3-5-19(21)20(12-7-16-13-14-25-15-16)22(23)17-8-10-18(24-2)11-9-17/h3-6,8-11,13-15H,1-2H3
InChIKeyZSYKOMAYFHDKBR-UHFFFAOYSA-N
XLogP5.32
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.32
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-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole (CID 24818819) is 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole is COc1ccc(-c2c(C#Cc3ccsc3)c3ccccc3n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole?
The InChIKey is ZSYKOMAYFHDKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-23-21-6-4-3-5-19(21)20(12-7-16-13-14-25-15-16)22(23)17-8-10-18(24-2)11-9-17/h3-6,8-11,13-15H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole?
2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole has a molecular weight of 343.45 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole is sourced from PubChem (CID 24818819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).