4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid

C26H30N6O5 — CID 136501845

About 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid

4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 136501845) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 136501845
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(CN2CCN(C(=O)O)CC2)n3C)c(O)cc1O
• InChI: InChI=1S/C26H30N6O5/c1-15(2)19-12-20(23(34)13-22(19)33)24-27-28-25(35)32(24)17-4-5-21-16(10-17)11-18(29(21)3)14-30-6-8-31(9-7-30)26(36)37/h4-5,10-13,15,33-34H,6-9,14H2,1-3H3,(H,28,35)(H,36,37)
• InChIKey: CSFNDYMCGNZOIF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 139.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid (CID 136501845) is 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(CN2CCN(C(=O)O)CC2)n3C)c(O)cc1O.

What is the InChIKey of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is CSFNDYMCGNZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-15(2)19-12-20(23(34)13-22(19)33)24-27-28-25(35)32(24)17-4-5-21-16(10-17)11-18(29(21)3)14-30-6-8-31(9-7-30)26(36)37/h4-5,10-13,15,33-34H,6-9,14H2,1-3H3,(H,28,35)(H,36,37).

What are the key properties of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid?

4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 506.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 136501845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).