3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole

C68H46F3N5OS — CID 158094792

About 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole

3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole (PubChem CID 158094792) has the molecular formula C68H46F3N5OS and a molecular weight of 1038.21 g/mol. Its IUPAC name is 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole.

Molecular Properties

• Compound Name: 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
• PubChem CID: 158094792
• Molecular Formula: C68H46F3N5OS
• Molecular Weight: 1038.21 g/mol
• Exact Mass: 1037.34
• IUPAC Name: 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
• SMILES: C(#Cc1ccccn1)C1=NCc2ccccc21.C(#Cc1ccsc1)C1=NCc2ccccc21.COc1ccc2cc(C#CC3=NCc4ccccc43)ccc2c1.Cc1cc(C#CC2=NCc3ccccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H15NO.C18H12F3N.C15H10N2.C14H9NS/c1-23-19-10-9-16-12-15(6-8-17(16)13-19)7-11-21-20-5-3-2-4-18(20)14-22-21;1-12-8-13(10-15(9-12)18(19,20)21)6-7-17-16-5-3-2-4-14(16)11-22-17;1-2-7-14-12(5-1)11-17-15(14)9-8-13-6-3-4-10-16-13;1-2-4-13-12(3-1)9-15-14(13)6-5-11-7-8-16-10-11/h2-6,8-10,12-13H,14H2,1H3;2-5,8-10H,11H2,1H3;1-7,10H,11H2;1-4,7-8,10H,9H2
• InChIKey: FONPMCHQYQYSGN-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 71.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.21
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole?

The IUPAC name of 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole (CID 158094792) is 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole.

What is the SMILES notation for 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole?

The canonical SMILES for 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole is C(#Cc1ccccn1)C1=NCc2ccccc21.C(#Cc1ccsc1)C1=NCc2ccccc21.COc1ccc2cc(C#CC3=NCc4ccccc43)ccc2c1.Cc1cc(C#CC2=NCc3ccccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole?

The InChIKey is FONPMCHQYQYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO.C18H12F3N.C15H10N2.C14H9NS/c1-23-19-10-9-16-12-15(6-8-17(16)13-19)7-11-21-20-5-3-2-4-18(20)14-22-21;1-12-8-13(10-15(9-12)18(19,20)21)6-7-17-16-5-3-2-4-14(16)11-22-17;1-2-7-14-12(5-1)11-17-15(14)9-8-13-6-3-4-10-16-13;1-2-4-13-12(3-1)9-15-14(13)6-5-11-7-8-16-10-11/h2-6,8-10,12-13H,14H2,1H3;2-5,8-10H,11H2,1H3;1-7,10H,11H2;1-4,7-8,10H,9H2.

What are the key properties of 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole?

3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole has a molecular weight of 1038.21 g/mol, XLogP of 14.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole is sourced from PubChem (CID 158094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).