2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid

C26H27BClNO4S — CID 68976694

About 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid

2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid (PubChem CID 68976694) has the molecular formula C26H27BClNO4S and a molecular weight of 495.84 g/mol. Its IUPAC name is 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid
• PubChem CID: 68976694
• Molecular Formula: C26H27BClNO4S
• Molecular Weight: 495.84 g/mol
• Exact Mass: 495.14
• IUPAC Name: 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid
• SMILES: CC(C(=O)O)c1cn(Cc2csc3ccc(Cl)cc23)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
• InChI: InChI=1S/C26H27BClNO4S/c1-15(24(30)31)21-13-29(12-16-14-34-23-9-7-18(28)11-20(16)23)22-10-17(6-8-19(21)22)27-32-25(2,3)26(4,5)33-27/h6-11,13-15H,12H2,1-5H3,(H,30,31)
• InChIKey: KQEAOXRXYPNYFW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.84
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid?

The IUPAC name of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid (CID 68976694) is 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid.

What is the SMILES notation for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid?

The canonical SMILES for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid is CC(C(=O)O)c1cn(Cc2csc3ccc(Cl)cc23)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.

What is the InChIKey of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid?

The InChIKey is KQEAOXRXYPNYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BClNO4S/c1-15(24(30)31)21-13-29(12-16-14-34-23-9-7-18(28)11-20(16)23)22-10-17(6-8-19(21)22)27-32-25(2,3)26(4,5)33-27/h6-11,13-15H,12H2,1-5H3,(H,30,31).

What are the key properties of 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid?

2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid has a molecular weight of 495.84 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid is sourced from PubChem (CID 68976694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).