5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile

C30H31F3N4O5Si — CID 142518446

About 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile

5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 142518446) has the molecular formula C30H31F3N4O5Si and a molecular weight of 612.68 g/mol. Its IUPAC name is 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 142518446
• Molecular Formula: C30H31F3N4O5Si
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.20
• IUPAC Name: 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)c23)cc1C#N
• InChI: InChI=1S/C30H31F3N4O5Si/c1-19(2)41-25-8-6-20(14-21(25)16-34)23-17-36(18-40-12-13-43(3,4)5)29-28(23)27(10-11-35-29)42-26-9-7-22(37(38)39)15-24(26)30(31,32)33/h6-11,14-15,17,19H,12-13,18H2,1-5H3
• InChIKey: QLNATRURZFCCPN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 112.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile (CID 142518446) is 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)c23)cc1C#N.

What is the InChIKey of 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is QLNATRURZFCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5Si/c1-19(2)41-25-8-6-20(14-21(25)16-34)23-17-36(18-40-12-13-43(3,4)5)29-28(23)27(10-11-35-29)42-26-9-7-22(37(38)39)15-24(26)30(31,32)33/h6-11,14-15,17,19H,12-13,18H2,1-5H3.

What are the key properties of 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?

5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 612.68 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 142518446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).