6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid

C24H29FN4O6 — CID 66615003

About 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid

6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid (PubChem CID 66615003) has the molecular formula C24H29FN4O6 and a molecular weight of 488.52 g/mol. Its IUPAC name is 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid
• PubChem CID: 66615003
• Molecular Formula: C24H29FN4O6
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.21
• IUPAC Name: 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid
• SMILES: Cc1nn(C(=O)O)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C24H29FN4O6/c1-14-17-7-6-16(12-20(17)29(27-14)22(31)32)34-10-9-28(23(33)35-24(2,3)4)13-21(30)15-5-8-18(25)19(26)11-15/h5-8,11-12,21,30H,9-10,13,26H2,1-4H3,(H,31,32)
• InChIKey: HAZZIOFKMHLUEL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid?

The IUPAC name of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid (CID 66615003) is 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid.

What is the SMILES notation for 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid?

The canonical SMILES for 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid is Cc1nn(C(=O)O)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12.

What is the InChIKey of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid?

The InChIKey is HAZZIOFKMHLUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O6/c1-14-17-7-6-16(12-20(17)29(27-14)22(31)32)34-10-9-28(23(33)35-24(2,3)4)13-21(30)15-5-8-18(25)19(26)11-15/h5-8,11-12,21,30H,9-10,13,26H2,1-4H3,(H,31,32).

What are the key properties of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid?

6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 3.94, 7 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-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid is sourced from PubChem (CID 66615003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).