3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C26H18BrN5O2 — CID 6880783

About 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6880783) has the molecular formula C26H18BrN5O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

• Compound Name: 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
• PubChem CID: 6880783
• Molecular Formula: C26H18BrN5O2
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.06
• IUPAC Name: 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
• SMILES: O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1cn(Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C26H18BrN5O2/c27-18-10-11-21-20(12-18)23-24(29-21)25(33)32(26(34)30-23)28-13-17-15-31(14-16-6-2-1-3-7-16)22-9-5-4-8-19(17)22/h1-13,15,29H,14H2,(H,30,34)/b28-13+
• InChIKey: HXGQREQWHLJTNR-XODNFHPESA-N
• XLogP: 4.82
• TPSA: 87.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?

The IUPAC name of 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6880783) is 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

What is the SMILES notation for 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?

The canonical SMILES for 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1cn(Cc2ccccc2)c2ccccc12.

What is the InChIKey of 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?

The InChIKey is HXGQREQWHLJTNR-XODNFHPESA-N. The full InChI is InChI=1S/C26H18BrN5O2/c27-18-10-11-21-20(12-18)23-24(29-21)25(33)32(26(34)30-23)28-13-17-15-31(14-16-6-2-1-3-7-16)22-9-5-4-8-19(17)22/h1-13,15,29H,14H2,(H,30,34)/b28-13+.

What are the key properties of 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?

3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 512.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6880783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).