N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

C28H32N6O3S — CID 4985093

About N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 4985093) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• PubChem CID: 4985093
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(C(=O)CC3NC(=S)N(C)C3=O)CC2)n1
• InChI: InChI=1S/C28H32N6O3S/c1-17-7-8-21(26(36)29-12-9-19-16-30-22-6-4-3-5-20(19)22)25(31-17)18-10-13-34(14-11-18)24(35)15-23-27(37)33(2)28(38)32-23/h3-8,16,18,23,30H,9-15H2,1-2H3,(H,29,36)(H,32,38)
• InChIKey: XIRHYQYXMGMQAB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (CID 4985093) is N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(C(=O)CC3NC(=S)N(C)C3=O)CC2)n1.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?

The InChIKey is XIRHYQYXMGMQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-17-7-8-21(26(36)29-12-9-19-16-30-22-6-4-3-5-20(19)22)25(31-17)18-10-13-34(14-11-18)24(35)15-23-27(37)33(2)28(38)32-23/h3-8,16,18,23,30H,9-15H2,1-2H3,(H,29,36)(H,32,38).

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?

N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 4985093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).