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

C28H28N4O5 — CID 135837774

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

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837774) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 135837774
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN(C)C)c(O)c3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C28H28N4O5/c1-31(2)16-24(34)32(3)22-13-11-19(15-23(22)33)29-26(17-8-6-5-7-9-17)25-20-12-10-18(28(36)37-4)14-21(20)30-27(25)35/h5-15,30,33,35H,16H2,1-4H3/b29-26+
• InChIKey: HJVXIMVQXFSUEC-PBBVDAKRSA-N
• XLogP: 4.06
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.06
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-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837774) is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

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

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

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

The InChIKey is HJVXIMVQXFSUEC-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-31(2)16-24(34)32(3)22-13-11-19(15-23(22)33)29-26(17-8-6-5-7-9-17)25-20-12-10-18(28(36)37-4)14-21(20)30-27(25)35/h5-15,30,33,35H,16H2,1-4H3/b29-26+.

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

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxyphenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).