2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

C25H19ClN2O2S — CID 70294869

About 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 70294869) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
• PubChem CID: 70294869
• Molecular Formula: C25H19ClN2O2S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
• SMILES: Nc1ccc(-c2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)cc1
• InChI: InChI=1S/C25H19ClN2O2S/c26-19-4-8-24-22(11-19)18(14-31-24)13-28-12-17(10-25(29)30)21-7-3-16(9-23(21)28)15-1-5-20(27)6-2-15/h1-9,11-12,14H,10,13,27H2,(H,29,30)
• InChIKey: BEHSNFSZLUHCCA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 68.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 70294869) is 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is Nc1ccc(-c2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)cc1.

What is the InChIKey of 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?

The InChIKey is BEHSNFSZLUHCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c26-19-4-8-24-22(11-19)18(14-31-24)13-28-12-17(10-25(29)30)21-7-3-16(9-23(21)28)15-1-5-20(27)6-2-15/h1-9,11-12,14H,10,13,27H2,(H,29,30).

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

2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 446.96 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-aminophenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 70294869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).