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

C28H36N5O5P — CID 67216851

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

[3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (PubChem CID 67216851) has the molecular formula C28H36N5O5P and a molecular weight of 553.60 g/mol. Its IUPAC name is [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
• PubChem CID: 67216851
• Molecular Formula: C28H36N5O5P
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.25
• IUPAC Name: [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
• SMILES: COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)cnn4C)cn2C
• InChI: InChI=1S/C28H36N5O5P/c1-26(2,3)28(27(4,5)6,38-39(34,35)36)33-23(13-20-24-17(14-29-25(20)33)15-30-32(24)8)21-16-31(7)22-11-10-18(37-9)12-19(21)22/h10-16H,1-9H3,(H2,34,35,36)
• InChIKey: GPEJCJVSHCFHON-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 116.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (CID 67216851) is [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

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

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

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

The InChIKey is GPEJCJVSHCFHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N5O5P/c1-26(2,3)28(27(4,5)6,38-39(34,35)36)33-23(13-20-24-17(14-29-25(20)33)15-30-32(24)8)21-16-31(7)22-11-10-18(37-9)12-19(21)22/h10-16H,1-9H3,(H2,34,35,36).

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

[3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate has a molecular weight of 553.60 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11-(5-methoxy-1-methylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 67216851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).