4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid

C33H35N5O7S — CID 137003933

About 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid

4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid (PubChem CID 137003933) has the molecular formula C33H35N5O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid
• PubChem CID: 137003933
• Molecular Formula: C33H35N5O7S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.23
• IUPAC Name: 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)c4ccc(S(=O)(=O)O)cc4)CC3)c2)c(O)cc1O
• InChI: InChI=1S/C33H35N5O7S/c1-20(2)26-18-27(30(40)19-29(26)39)31-34-35-33(42)38(31)24-5-8-28-23(17-24)12-16-36(28)13-9-21-10-14-37(15-11-21)32(41)22-3-6-25(7-4-22)46(43,44)45/h3-8,12,16-21,39-40H,9-11,13-15H2,1-2H3,(H,35,42)(H,43,44,45)
• InChIKey: BPOTWJSQDNJVDP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 170.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid?

The IUPAC name of 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid (CID 137003933) is 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid?

The canonical SMILES for 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)c4ccc(S(=O)(=O)O)cc4)CC3)c2)c(O)cc1O.

What is the InChIKey of 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid?

The InChIKey is BPOTWJSQDNJVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O7S/c1-20(2)26-18-27(30(40)19-29(26)39)31-34-35-33(42)38(31)24-5-8-28-23(17-24)12-16-36(28)13-9-21-10-14-37(15-11-21)32(41)22-3-6-25(7-4-22)46(43,44)45/h3-8,12,16-21,39-40H,9-11,13-15H2,1-2H3,(H,35,42)(H,43,44,45).

What are the key properties of 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid?

4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid has a molecular weight of 645.74 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]benzenesulfonic acid is sourced from PubChem (CID 137003933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).