tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C31H35FN4O5 — CID 169079687

About tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 169079687) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 169079687
• Molecular Formula: C31H35FN4O5
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.26
• IUPAC Name: tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(C(=O)OOC)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C31H35FN4O5/c1-7-18-10-9-11-19(8-2)27(18)36-28(22-17-35(15-13-24(22)34-36)30(38)40-31(3,4)5)21-16-23(32)25(29(37)41-39-6)26-20(21)12-14-33-26/h9-12,14,16,33H,7-8,13,15,17H2,1-6H3
• InChIKey: KTTHGUORKAIUCA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 98.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 169079687) is tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(C(=O)OOC)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is KTTHGUORKAIUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5/c1-7-18-10-9-11-19(8-2)27(18)36-28(22-17-35(15-13-24(22)34-36)30(38)40-31(3,4)5)21-16-23(32)25(29(37)41-39-6)26-20(21)12-14-33-26/h9-12,14,16,33H,7-8,13,15,17H2,1-6H3.

What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methylperoxycarbonyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 169079687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).