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

C35H36N6O2 — CID 137046370

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

2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 137046370) has the molecular formula C35H36N6O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• PubChem CID: 137046370
• Molecular Formula: C35H36N6O2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.29
• IUPAC Name: 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCN(C)CC4)c3)c3cccnc3)c2c1)c1ccccc1
• InChI: InChI=1S/C35H36N6O2/c1-24(26-9-4-3-5-10-26)37-34(42)27-13-14-31-30(21-27)32(35(43)39-31)33(28-11-7-15-36-22-28)38-29-12-6-8-25(20-29)23-41-18-16-40(2)17-19-41/h3-15,20-22,24,39,43H,16-19,23H2,1-2H3,(H,37,42)/b38-33+/t24-/m1/s1
• InChIKey: NDWPCWZUCPHUSF-MBEPLTPDSA-N
• XLogP: 5.68
• TPSA: 96.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.68
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 137046370) is 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

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

The canonical SMILES for 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCN(C)CC4)c3)c3cccnc3)c2c1)c1ccccc1.

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

The InChIKey is NDWPCWZUCPHUSF-MBEPLTPDSA-N. The full InChI is InChI=1S/C35H36N6O2/c1-24(26-9-4-3-5-10-26)37-34(42)27-13-14-31-30(21-27)32(35(43)39-31)33(28-11-7-15-36-22-28)38-29-12-6-8-25(20-29)23-41-18-16-40(2)17-19-41/h3-15,20-22,24,39,43H,16-19,23H2,1-2H3,(H,37,42)/b38-33+/t24-/m1/s1.

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

2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-pyridin-3-ylcarbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).