2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium

C23H21BrN7S+ — CID 132577693

About 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium

2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium (PubChem CID 132577693) has the molecular formula C23H21BrN7S+ and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium
• PubChem CID: 132577693
• Molecular Formula: C23H21BrN7S+
• Molecular Weight: 507.44 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium
• SMILES: NC(N)=[NH+]CCSc1nc(-c2c[nH]c3ccccc23)cnc1-c1c[nH]c2cc(Br)ccc12
• InChI: InChI=1S/C23H20BrN7S/c24-13-5-6-15-17(11-29-19(15)9-13)21-22(32-8-7-27-23(25)26)31-20(12-30-21)16-10-28-18-4-2-1-3-14(16)18/h1-6,9-12,28-29H,7-8H2,(H4,25,26,27)/p+1
• InChIKey: OQPNDNGMADLNIP-UHFFFAOYSA-O
• XLogP: 2.98
• TPSA: 123.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium?

The IUPAC name of 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium (CID 132577693) is 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium.

What is the SMILES notation for 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium?

The canonical SMILES for 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium is NC(N)=[NH+]CCSc1nc(-c2c[nH]c3ccccc23)cnc1-c1c[nH]c2cc(Br)ccc12.

What is the InChIKey of 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium?

The InChIKey is OQPNDNGMADLNIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20BrN7S/c24-13-5-6-15-17(11-29-19(15)9-13)21-22(32-8-7-27-23(25)26)31-20(12-30-21)16-10-28-18-4-2-1-3-14(16)18/h1-6,9-12,28-29H,7-8H2,(H4,25,26,27)/p+1.

What are the key properties of 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium?

2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium has a molecular weight of 507.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)pyrazin-2-yl]sulfanylethyl-(diaminomethylidene)azanium is sourced from PubChem (CID 132577693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).