3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid

C₂₃H₂₇N₃O₃ — CID 22558881

About 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid

3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid (PubChem CID 22558881) has the molecular formula C₂₃H₂₇N₃O₃ and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
• PubChem CID: 22558881
• Molecular Formula: C₂₃H₂₇N₃O₃
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
• SMILES: Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21
• InChI: InChI=1S/C23H27N3O3/c1-26-21-9-8-16(13-17(21)14-25-26)19-11-15(7-10-22(27)28)12-20(24)23(19)29-18-5-3-2-4-6-18/h8-9,11-14,18H,2-7,10,24H2,1H3,(H,27,28)
• InChIKey: PFARMXJIKSACHX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid (CID 22558881) is 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21.

What is the InChIKey of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?

The InChIKey is PFARMXJIKSACHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-26-21-9-8-16(13-17(21)14-25-26)19-11-15(7-10-22(27)28)12-20(24)23(19)29-18-5-3-2-4-6-18/h8-9,11-14,18H,2-7,10,24H2,1H3,(H,27,28).

What are the key properties of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?

3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22558881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22558881 — identifiers, structure, computed properties (public domain)

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