2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide

C35H37N5O2S — CID 137046347

About 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide

2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide (PubChem CID 137046347) has the molecular formula C35H37N5O2S and a molecular weight of 591.78 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
• PubChem CID: 137046347
• Molecular Formula: C35H37N5O2S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.27
• IUPAC Name: 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
• SMILES: CC[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCN(C)CC4)cc3)c3ccsc3)c2c1)c1ccccc1
• InChI: InChI=1S/C35H37N5O2S/c1-3-30(25-7-5-4-6-8-25)37-34(41)26-11-14-31-29(21-26)32(35(42)38-31)33(27-15-20-43-23-27)36-28-12-9-24(10-13-28)22-40-18-16-39(2)17-19-40/h4-15,20-21,23,30,38,42H,3,16-19,22H2,1-2H3,(H,37,41)/b36-33+/t30-/m1/s1
• InChIKey: ZESFMABITVYQLV-UCTVWSQBSA-N
• XLogP: 6.73
• TPSA: 83.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide (CID 137046347) is 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The canonical SMILES for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCN(C)CC4)cc3)c3ccsc3)c2c1)c1ccccc1.

What is the InChIKey of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

The InChIKey is ZESFMABITVYQLV-UCTVWSQBSA-N. The full InChI is InChI=1S/C35H37N5O2S/c1-3-30(25-7-5-4-6-8-25)37-34(41)26-11-14-31-29(21-26)32(35(42)38-31)33(27-15-20-43-23-27)36-28-12-9-24(10-13-28)22-40-18-16-39(2)17-19-40/h4-15,20-21,23,30,38,42H,3,16-19,22H2,1-2H3,(H,37,41)/b36-33+/t30-/m1/s1.

What are the key properties of 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide?

2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide has a molecular weight of 591.78 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-3-ylcarbonimidoyl]-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).