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

C30H34F2N2O4 — CID 178046982

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

4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 178046982) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• PubChem CID: 178046982
• Molecular Formula: C30H34F2N2O4
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• SMILES: Cc1cc(OCCOC2CC2)c(CN2CCC3(C[C@H]2c2ccc(C(=O)O)cc2)CC(F)(F)C3)c2cc[nH]c12
• InChI: InChI=1S/C30H34F2N2O4/c1-19-14-26(38-13-12-37-22-6-7-22)24(23-8-10-33-27(19)23)16-34-11-9-29(17-30(31,32)18-29)15-25(34)20-2-4-21(5-3-20)28(35)36/h2-5,8,10,14,22,25,33H,6-7,9,11-13,15-18H2,1H3,(H,35,36)/t25-/m0/s1
• InChIKey: YFQWDSBROBLDCK-VWLOTQADSA-N
• XLogP: 6.48
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 178046982) is 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

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

The canonical SMILES for 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid is Cc1cc(OCCOC2CC2)c(CN2CCC3(C[C@H]2c2ccc(C(=O)O)cc2)CC(F)(F)C3)c2cc[nH]c12.

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

The InChIKey is YFQWDSBROBLDCK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-19-14-26(38-13-12-37-22-6-7-22)24(23-8-10-33-27(19)23)16-34-11-9-29(17-30(31,32)18-29)15-25(34)20-2-4-21(5-3-20)28(35)36/h2-5,8,10,14,22,25,33H,6-7,9,11-13,15-18H2,1H3,(H,35,36)/t25-/m0/s1.

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

4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 524.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 178046982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).