3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

C31H33N5O2 — CID 154691304

About 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one

3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 154691304) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
• PubChem CID: 154691304
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
• SMILES: O=C1NC(c2c(CNCCCCCCNCc3ccc4c(c3)N=C4)[nH]c3ccccc23)c2cc(O)ccc21
• InChI: InChI=1S/C31H33N5O2/c37-22-11-12-23-25(16-22)30(36-31(23)38)29-24-7-3-4-8-26(24)35-28(29)19-33-14-6-2-1-5-13-32-17-20-9-10-21-18-34-27(21)15-20/h3-4,7-12,15-16,18,30,32-33,35,37H,1-2,5-6,13-14,17,19H2,(H,36,38)
• InChIKey: CNCNSNAEXQFDNV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 101.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?

The IUPAC name of 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one (CID 154691304) is 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?

The canonical SMILES for 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is O=C1NC(c2c(CNCCCCCCNCc3ccc4c(c3)N=C4)[nH]c3ccccc23)c2cc(O)ccc21.

What is the InChIKey of 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?

The InChIKey is CNCNSNAEXQFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c37-22-11-12-23-25(16-22)30(36-31(23)38)29-24-7-3-4-8-26(24)35-28(29)19-33-14-6-2-1-5-13-32-17-20-9-10-21-18-34-27(21)15-20/h3-4,7-12,15-16,18,30,32-33,35,37H,1-2,5-6,13-14,17,19H2,(H,36,38).

What are the key properties of 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one?

3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 507.64 g/mol, XLogP of 5.21, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-(7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylmethylamino)hexylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).