3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate

C33H32N8O4 — CID 175555581

About 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate

3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate (PubChem CID 175555581) has the molecular formula C33H32N8O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate.

Molecular Properties

• Compound Name: 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate
• PubChem CID: 175555581
• Molecular Formula: C33H32N8O4
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.25
• IUPAC Name: 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate
• SMILES: NC(=O)OCCCn1cc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)nn1
• InChI: InChI=1S/C33H32N8O4/c34-33(44)45-13-3-11-41-19-22(38-39-41)18-40-12-10-21-7-6-20(14-29(21)40)16-35-17-28-30(25-4-1-2-5-27(25)36-28)31-26-15-23(42)8-9-24(26)32(43)37-31/h1-2,4-10,12,14-15,19,31,35-36,42H,3,11,13,16-18H2,(H2,34,44)(H,37,43)
• InChIKey: DERLUEIKCNHXRG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 165.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate?

The IUPAC name of 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate (CID 175555581) is 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate.

What is the SMILES notation for 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate?

The canonical SMILES for 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate is NC(=O)OCCCn1cc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)nn1.

What is the InChIKey of 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate?

The InChIKey is DERLUEIKCNHXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O4/c34-33(44)45-13-3-11-41-19-22(38-39-41)18-40-12-10-21-7-6-20(14-29(21)40)16-35-17-28-30(25-4-1-2-5-27(25)36-28)31-26-15-23(42)8-9-24(26)32(43)37-31/h1-2,4-10,12,14-15,19,31,35-36,42H,3,11,13,16-18H2,(H2,34,44)(H,37,43).

What are the key properties of 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate?

3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate has a molecular weight of 604.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]triazol-1-yl]propyl carbamate is sourced from PubChem (CID 175555581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).