7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid

C30H31N3O4 — CID 146444267

About 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid

7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid (PubChem CID 146444267) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid
• PubChem CID: 146444267
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid
• SMILES: Cc1ccc2c(C(C)CCOc3cccc4ccccc34)c(C(=O)O)[nH]c2c1-c1c(C)nn(C)c1CO
• InChI: InChI=1S/C30H31N3O4/c1-17-12-13-22-25(18(2)14-15-37-24-11-7-9-20-8-5-6-10-21(20)24)29(30(35)36)31-28(22)26(17)27-19(3)32-33(4)23(27)16-34/h5-13,18,31,34H,14-16H2,1-4H3,(H,35,36)
• InChIKey: QMNJSRDQWJBWQJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 100.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid (CID 146444267) is 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid is Cc1ccc2c(C(C)CCOc3cccc4ccccc34)c(C(=O)O)[nH]c2c1-c1c(C)nn(C)c1CO.

What is the InChIKey of 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid?

The InChIKey is QMNJSRDQWJBWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-17-12-13-22-25(18(2)14-15-37-24-11-7-9-20-8-5-6-10-21(20)24)29(30(35)36)31-28(22)26(17)27-19(3)32-33(4)23(27)16-34/h5-13,18,31,34H,14-16H2,1-4H3,(H,35,36).

What are the key properties of 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid?

7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 146444267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).