2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

C33H32N6O4 — CID 11505165

About 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 11505165) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
• PubChem CID: 11505165
• Molecular Formula: C33H32N6O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
• SMILES: CCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(C)cc2C(=O)O)c2ccc(/C(N)=N\O)cc21
• InChI: InChI=1S/C33H32N6O4/c1-4-39-18-24(26-10-8-22(14-30(26)39)31(34)38-43)12-21-6-7-23(32(40)37-17-25-16-35-20(3)15-36-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18,43H,4,12,17H2,1-3H3,(H2,34,38)(H,37,40)(H,41,42)
• InChIKey: ZNZDCWMWZFARKJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The IUPAC name of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (CID 11505165) is 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.

What is the SMILES notation for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The canonical SMILES for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(C)cc2C(=O)O)c2ccc(/C(N)=N\O)cc21.

What is the InChIKey of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The InChIKey is ZNZDCWMWZFARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-4-39-18-24(26-10-8-22(14-30(26)39)31(34)38-43)12-21-6-7-23(32(40)37-17-25-16-35-20(3)15-36-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18,43H,4,12,17H2,1-3H3,(H2,34,38)(H,37,40)(H,41,42).

What are the key properties of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 576.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 11505165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).