5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

C42H41N5O5 — CID 154691205

About 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 154691205) has the molecular formula C42H41N5O5 and a molecular weight of 695.82 g/mol. Its IUPAC name is 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 154691205
• Molecular Formula: C42H41N5O5
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.31
• IUPAC Name: 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NC(c2c(CNCC3CCC(CNCc4[nH]c5ccccc5c4C4OC(=O)c5ccc(O)cc54)CC3)[nH]c3ccccc23)c2cc(O)ccc21
• InChI: InChI=1S/C42H41N5O5/c48-25-13-15-27-31(17-25)39(47-41(27)50)37-29-5-1-3-7-33(29)45-35(37)21-43-19-23-9-11-24(12-10-23)20-44-22-36-38(30-6-2-4-8-34(30)46-36)40-32-18-26(49)14-16-28(32)42(51)52-40/h1-8,13-18,23-24,39-40,43-46,48-49H,9-12,19-22H2,(H,47,50)
• InChIKey: OVEZPWGGCPERPP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 151.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (CID 154691205) is 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNCC3CCC(CNCc4[nH]c5ccccc5c4C4OC(=O)c5ccc(O)cc54)CC3)[nH]c3ccccc23)c2cc(O)ccc21.

What is the InChIKey of 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is OVEZPWGGCPERPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5O5/c48-25-13-15-27-31(17-25)39(47-41(27)50)37-29-5-1-3-7-33(29)45-35(37)21-43-19-23-9-11-24(12-10-23)20-44-22-36-38(30-6-2-4-8-34(30)46-36)40-32-18-26(49)14-16-28(32)42(51)52-40/h1-8,13-18,23-24,39-40,43-46,48-49H,9-12,19-22H2,(H,47,50).

What are the key properties of 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?

5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 695.82 g/mol, XLogP of 6.84, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).