methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C32H33F2N5O4 — CID 167120712

About methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 167120712) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 167120712
• Molecular Formula: C32H33F2N5O4
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.25
• IUPAC Name: methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(CC(F)F)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C32H33F2N5O4/c1-37(28(40)20-39-16-14-38(15-17-39)19-27(33)34)24-11-9-23(10-12-24)35-30(21-6-4-3-5-7-21)29-25-13-8-22(32(42)43-2)18-26(25)36-31(29)41/h3-13,18,27,36,41H,14-17,19-20H2,1-2H3/b35-30+
• InChIKey: VAWHFZBJHJDUAX-WUZYOQQESA-N
• XLogP: 4.67
• TPSA: 101.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 167120712) is methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(CC(F)F)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The InChIKey is VAWHFZBJHJDUAX-WUZYOQQESA-N. The full InChI is InChI=1S/C32H33F2N5O4/c1-37(28(40)20-39-16-14-38(15-17-39)19-27(33)34)24-11-9-23(10-12-24)35-30(21-6-4-3-5-7-21)29-25-13-8-22(32(42)43-2)18-26(25)36-31(29)41/h3-13,18,27,36,41H,14-17,19-20H2,1-2H3/b35-30+.

What are the key properties of methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 589.64 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 167120712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).