3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione

C24H18BrN3O2 — CID 22556855

IUPAC3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCCC3)=C1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H18BrN3O2/c25-14-7-8-15-17(11-26-19(15)10-14)20-21(24(30)27-23(20)29)18-12-28-9-2-1-4-13-5-3-6-16(18)22(13)28/h3,5-8,10-12,26H,1-2,4,9H2,(H,27,29,30)
InChIKeyVUQRNXDBXVHCEB-UHFFFAOYSA-N
MW460.33 g/mol
LogP4.79
Rot. Bonds2

About 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione

3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22556855) has the molecular formula C24H18BrN3O2 and a molecular weight of 460.33 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22556855
Molecular FormulaC24H18BrN3O2
Molecular Weight460.33 g/mol
Exact Mass459.06
IUPAC Name3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCCC3)=C1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H18BrN3O2/c25-14-7-8-15-17(11-26-19(15)10-14)20-21(24(30)27-23(20)29)18-12-28-9-2-1-4-13-5-3-6-16(18)22(13)28/h3,5-8,10-12,26H,1-2,4,9H2,(H,27,29,30)
InChIKeyVUQRNXDBXVHCEB-UHFFFAOYSA-N
XLogP4.79
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione (CID 22556855) is 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)CCCC3)=C1c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is VUQRNXDBXVHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2/c25-14-7-8-15-17(11-26-19(15)10-14)20-21(24(30)27-23(20)29)18-12-28-9-2-1-4-13-5-3-6-16(18)22(13)28/h3,5-8,10-12,26H,1-2,4,9H2,(H,27,29,30).
What are the key properties of 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 460.33 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22556855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).