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

C25H21ClN4O2S — CID 143738252

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

2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 143738252) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
• PubChem CID: 143738252
• Molecular Formula: C25H21ClN4O2S
• Molecular Weight: 476.99 g/mol
• Exact Mass: 476.11
• IUPAC Name: 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
• SMILES: NNc1cc(-c2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)ccc1N
• InChI: InChI=1S/C25H21ClN4O2S/c26-18-3-6-24-20(10-18)17(13-33-24)12-30-11-16(9-25(31)32)19-4-1-15(8-23(19)30)14-2-5-21(27)22(7-14)29-28/h1-8,10-11,13,29H,9,12,27-28H2,(H,31,32)
• InChIKey: DFGMFQLBBAGIDZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 106.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.99
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 143738252) is 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is NNc1cc(-c2ccc3c(CC(=O)O)cn(Cc4csc5ccc(Cl)cc45)c3c2)ccc1N.

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

The InChIKey is DFGMFQLBBAGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-18-3-6-24-20(10-18)17(13-33-24)12-30-11-16(9-25(31)32)19-4-1-15(8-23(19)30)14-2-5-21(27)22(7-14)29-28/h1-8,10-11,13,29H,9,12,27-28H2,(H,31,32).

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

2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 476.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-amino-3-hydrazinylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 143738252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).