2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol

C28H29FN3O2P — CID 157273680

About 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol

2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol (PubChem CID 157273680) has the molecular formula C28H29FN3O2P and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol
• PubChem CID: 157273680
• Molecular Formula: C28H29FN3O2P
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol
• SMILES: Cc1cc(-c2c(C(C)(C)CO)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cnc1P(C)(C)=O
• InChI: InChI=1S/C28H29FN3O2P/c1-17-10-20(15-31-27(17)35(4,5)34)25-23-11-18-13-30-14-19(18)12-24(23)32(26(25)28(2,3)16-33)22-8-6-21(29)7-9-22/h6-12,14-15,33H,13,16H2,1-5H3
• InChIKey: AYVJJBDLXGYEMB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol?

The IUPAC name of 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol (CID 157273680) is 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol?

The canonical SMILES for 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol is Cc1cc(-c2c(C(C)(C)CO)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cnc1P(C)(C)=O.

What is the InChIKey of 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol?

The InChIKey is AYVJJBDLXGYEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN3O2P/c1-17-10-20(15-31-27(17)35(4,5)34)25-23-11-18-13-30-14-19(18)12-24(23)32(26(25)28(2,3)16-33)22-8-6-21(29)7-9-22/h6-12,14-15,33H,13,16H2,1-5H3.

What are the key properties of 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol?

2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol has a molecular weight of 489.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 157273680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).