(5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C26H27N4OS+ — CID 7106607

About (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7106607) has the molecular formula C26H27N4OS+ and a molecular weight of 443.60 g/mol. Its IUPAC name is (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7106607
• Molecular Formula: C26H27N4OS+
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.19
• IUPAC Name: (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cn(Cc4ccccc4)c4ccccc24)N3)C1
• InChI: InChI=1S/C26H26N4OS/c1-2-29-13-12-19-22(16-29)32-26-23(19)25(31)27-24(28-26)20-15-30(14-17-8-4-3-5-9-17)21-11-7-6-10-18(20)21/h3-11,15,24,28H,2,12-14,16H2,1H3,(H,27,31)/p+1/t24-/m1/s1
• InChIKey: YEDHIURUHGJSEK-XMMPIXPASA-O
• XLogP: 3.57
• TPSA: 50.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7106607) is (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cn(Cc4ccccc4)c4ccccc24)N3)C1.

What is the InChIKey of (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is YEDHIURUHGJSEK-XMMPIXPASA-O. The full InChI is InChI=1S/C26H26N4OS/c1-2-29-13-12-19-22(16-29)32-26-23(19)25(31)27-24(28-26)20-15-30(14-17-8-4-3-5-9-17)21-11-7-6-10-18(20)21/h3-11,15,24,28H,2,12-14,16H2,1H3,(H,27,31)/p+1/t24-/m1/s1.

What are the key properties of (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 443.60 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(1-benzylindol-3-yl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7106607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).