methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C30H30N4O6 — CID 135507339

About methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135507339) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• PubChem CID: 135507339
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN(C)C)cc3)c3ccc4c(c3)OCCO4)c(O)[nH]c2c1
• InChI: InChI=1S/C30H30N4O6/c1-33(2)17-26(35)34(3)21-9-7-20(8-10-21)31-28(18-6-12-24-25(16-18)40-14-13-39-24)27-22-11-5-19(30(37)38-4)15-23(22)32-29(27)36/h5-12,15-16,32,36H,13-14,17H2,1-4H3/b31-28+
• InChIKey: GIKOYPNLZIDIPJ-CCFHIKDMSA-N
• XLogP: 4.12
• TPSA: 116.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135507339) is methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

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

The canonical SMILES for methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN(C)C)cc3)c3ccc4c(c3)OCCO4)c(O)[nH]c2c1.

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

The InChIKey is GIKOYPNLZIDIPJ-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-33(2)17-26(35)34(3)21-9-7-20(8-10-21)31-28(18-6-12-24-25(16-18)40-14-13-39-24)27-22-11-5-19(30(37)38-4)15-23(22)32-29(27)36/h5-12,15-16,32,36H,13-14,17H2,1-4H3/b31-28+.

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

methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135507339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).