N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide

C36H36ClN5O2 — CID 137046356

About N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide (PubChem CID 137046356) has the molecular formula C36H36ClN5O2 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
• PubChem CID: 137046356
• Molecular Formula: C36H36ClN5O2
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.26
• IUPAC Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCN(C)CC4)c3)c3ccccc3)c2c1)c1cccc(Cl)c1
• InChI: InChI=1S/C36H36ClN5O2/c1-24(27-11-7-12-29(37)21-27)38-35(43)28-14-15-32-31(22-28)33(36(44)40-32)34(26-9-4-3-5-10-26)39-30-13-6-8-25(20-30)23-42-18-16-41(2)17-19-42/h3-15,20-22,24,40,44H,16-19,23H2,1-2H3,(H,38,43)/b39-34+/t24-/m1/s1
• InChIKey: GZBRHSMHRACKEM-FEXNKEGVSA-N
• XLogP: 6.93
• TPSA: 83.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide (CID 137046356) is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide.

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

The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCN(C)CC4)c3)c3ccccc3)c2c1)c1cccc(Cl)c1.

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

The InChIKey is GZBRHSMHRACKEM-FEXNKEGVSA-N. The full InChI is InChI=1S/C36H36ClN5O2/c1-24(27-11-7-12-29(37)21-27)38-35(43)28-14-15-32-31(22-28)33(36(44)40-32)34(26-9-4-3-5-10-26)39-30-13-6-8-25(20-30)23-42-18-16-41(2)17-19-42/h3-15,20-22,24,40,44H,16-19,23H2,1-2H3,(H,38,43)/b39-34+/t24-/m1/s1.

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

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide has a molecular weight of 606.17 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-hydroxy-3-[N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).