methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C30H31N5O5 — CID 135837864

About methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837864) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 135837864
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN(C)C)c(NC(C)=O)c3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C30H31N5O5/c1-18(36)31-24-16-21(12-14-25(24)35(4)26(37)17-34(2)3)32-28(19-9-7-6-8-10-19)27-22-13-11-20(30(39)40-5)15-23(22)33-29(27)38/h6-16,33,38H,17H2,1-5H3,(H,31,36)/b32-28+
• InChIKey: KIILYMUWYDWEAU-VEWQFJOQSA-N
• XLogP: 4.31
• TPSA: 127.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837864) is methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN(C)C)c(NC(C)=O)c3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is KIILYMUWYDWEAU-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-18(36)31-24-16-21(12-14-25(24)35(4)26(37)17-34(2)3)32-28(19-9-7-6-8-10-19)27-22-13-11-20(30(39)40-5)15-23(22)33-29(27)38/h6-16,33,38H,17H2,1-5H3,(H,31,36)/b32-28+.

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

methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[3-acetamido-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).