11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C28H35N5O — CID 123928226

About 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 123928226) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

• Compound Name: 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
• PubChem CID: 123928226
• Molecular Formula: C28H35N5O
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.28
• IUPAC Name: 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
• SMILES: COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1C(C(C)(C)C)C(C)(C)C)cnn4C)cn2C
• InChI: InChI=1S/C28H35N5O/c1-27(2,3)26(28(4,5)6)33-23(13-20-24-17(14-29-25(20)33)15-30-32(24)8)21-16-31(7)22-11-10-18(34-9)12-19(21)22/h10-16,26H,1-9H3
• InChIKey: SQZBOCSPPGXCJE-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 49.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The IUPAC name of 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 123928226) is 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

What is the SMILES notation for 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The canonical SMILES for 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1C(C(C)(C)C)C(C)(C)C)cnn4C)cn2C.

What is the InChIKey of 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The InChIKey is SQZBOCSPPGXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-27(2,3)26(28(4,5)6)33-23(13-20-24-17(14-29-25(20)33)15-30-32(24)8)21-16-31(7)22-11-10-18(34-9)12-19(21)22/h10-16,26H,1-9H3.

What are the key properties of 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 457.62 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-methoxy-1-methylindol-3-yl)-3-methyl-10-(2,2,4,4-tetramethylpentan-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 123928226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).