4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid

C26H28N2O4 — CID 166158725

About 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid

4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 166158725) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• PubChem CID: 166158725
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(=O)C2)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H28N2O4/c1-16-11-23(32-2)21(20-7-9-27-24(16)20)15-28-10-8-26(12-19(29)13-26)14-22(28)17-3-5-18(6-4-17)25(30)31/h3-7,9,11,22,27H,8,10,12-15H2,1-2H3,(H,30,31)/t22-/m0/s1
• InChIKey: QDGJYUDPEFRAQY-QFIPXVFZSA-N
• XLogP: 4.87
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The IUPAC name of 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 166158725) is 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

What is the SMILES notation for 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The canonical SMILES for 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(=O)C2)C[C@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The InChIKey is QDGJYUDPEFRAQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-16-11-23(32-2)21(20-7-9-27-24(16)20)15-28-10-8-26(12-19(29)13-26)14-22(28)17-3-5-18(6-4-17)25(30)31/h3-7,9,11,22,27H,8,10,12-15H2,1-2H3,(H,30,31)/t22-/m0/s1.

What are the key properties of 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 166158725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).