cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C23H26FNO3 — CID 1267589

About cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 1267589) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• PubChem CID: 1267589
• Molecular Formula: C23H26FNO3
• Molecular Weight: 383.46 g/mol
• Exact Mass: 383.19
• IUPAC Name: cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• SMILES: Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2
• InChI: InChI=1S/C23H26FNO3/c1-14-21-19(12-16(13-20(21)26)15-8-10-17(24)11-9-15)25-22(14)23(27)28-18-6-4-2-3-5-7-18/h8-11,16,18,25H,2-7,12-13H2,1H3/t16-/m1/s1
• InChIKey: OTEOIUFQEHTDLI-MRXNPFEDSA-N
• XLogP: 5.25
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The IUPAC name of cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 1267589) is cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

What is the SMILES notation for cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The canonical SMILES for cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2.

What is the InChIKey of cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The InChIKey is OTEOIUFQEHTDLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-14-21-19(12-16(13-20(21)26)15-8-10-17(24)11-9-15)25-22(14)23(27)28-18-6-4-2-3-5-7-18/h8-11,16,18,25H,2-7,12-13H2,1H3/t16-/m1/s1.

What are the key properties of cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 1267589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).