2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione

C30H25N5O3 — CID 70113887

About 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione

2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 70113887) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione
• PubChem CID: 70113887
• Molecular Formula: C30H25N5O3
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione
• SMILES: O=C1NCCn2c(-c3cn(CCCCN4C(=O)c5ccccc5C4=O)c4ccccc34)nc3cccc1c32
• InChI: InChI=1S/C30H25N5O3/c36-28-22-11-7-12-24-26(22)34(17-14-31-28)27(32-24)23-18-33(25-13-4-3-8-19(23)25)15-5-6-16-35-29(37)20-9-1-2-10-21(20)30(35)38/h1-4,7-13,18H,5-6,14-17H2,(H,31,36)
• InChIKey: YDBQDWWOFKCZRD-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione (CID 70113887) is 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione is O=C1NCCn2c(-c3cn(CCCCN4C(=O)c5ccccc5C4=O)c4ccccc34)nc3cccc1c32.

What is the InChIKey of 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione?

The InChIKey is YDBQDWWOFKCZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c36-28-22-11-7-12-24-26(22)34(17-14-31-28)27(32-24)23-18-33(25-13-4-3-8-19(23)25)15-5-6-16-35-29(37)20-9-1-2-10-21(20)30(35)38/h1-4,7-13,18H,5-6,14-17H2,(H,31,36).

What are the key properties of 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione?

2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 503.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 70113887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).