6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid

C23H26Cl2N4O6 — CID 67356540

About 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid

6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid (PubChem CID 67356540) has the molecular formula C23H26Cl2N4O6 and a molecular weight of 525.39 g/mol. Its IUPAC name is 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid
• PubChem CID: 67356540
• Molecular Formula: C23H26Cl2N4O6
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.12
• IUPAC Name: 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCOc1ccc2c(c1)N=NC2(Cl)C(=O)O)CC(O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C23H26Cl2N4O6/c1-22(2,3)35-21(33)29(12-19(30)13-4-7-16(24)17(26)10-13)8-9-34-14-5-6-15-18(11-14)27-28-23(15,25)20(31)32/h4-7,10-11,19,30H,8-9,12,26H2,1-3H3,(H,31,32)
• InChIKey: IJFAQFJCJRAAID-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid?

The IUPAC name of 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid (CID 67356540) is 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid?

The canonical SMILES for 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid is CC(C)(C)OC(=O)N(CCOc1ccc2c(c1)N=NC2(Cl)C(=O)O)CC(O)c1ccc(Cl)c(N)c1.

What is the InChIKey of 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid?

The InChIKey is IJFAQFJCJRAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O6/c1-22(2,3)35-21(33)29(12-19(30)13-4-7-16(24)17(26)10-13)8-9-34-14-5-6-15-18(11-14)27-28-23(15,25)20(31)32/h4-7,10-11,19,30H,8-9,12,26H2,1-3H3,(H,31,32).

What are the key properties of 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid?

6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid has a molecular weight of 525.39 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid is sourced from PubChem (CID 67356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).