3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid

C31H32N4O6 — CID 123180869

About 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid

3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid (PubChem CID 123180869) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid
• PubChem CID: 123180869
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid
• SMILES: CCOCOc1cc(OCc2ccccc2)c(-c2nn(C(=O)O)c(=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C
• InChI: InChI=1S/C31H32N4O6/c1-5-39-19-41-27-17-28(40-18-21-9-7-6-8-10-21)25(16-24(27)20(2)3)29-32-35(31(37)38)30(36)34(29)23-11-12-26-22(15-23)13-14-33(26)4/h6-17,20H,5,18-19H2,1-4H3,(H,37,38)
• InChIKey: RRZCLRZMCDZLFZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid?

The IUPAC name of 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid (CID 123180869) is 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid.

What is the SMILES notation for 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid?

The canonical SMILES for 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid is CCOCOc1cc(OCc2ccccc2)c(-c2nn(C(=O)O)c(=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C.

What is the InChIKey of 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid?

The InChIKey is RRZCLRZMCDZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-5-39-19-41-27-17-28(40-18-21-9-7-6-8-10-21)25(16-24(27)20(2)3)29-32-35(31(37)38)30(36)34(29)23-11-12-26-22(15-23)13-14-33(26)4/h6-17,20H,5,18-19H2,1-4H3,(H,37,38).

What are the key properties of 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid?

3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazole-1-carboxylic acid is sourced from PubChem (CID 123180869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).