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

C27H31FN2O3 — CID 168994269

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

4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 168994269) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• PubChem CID: 168994269
• Molecular Formula: C27H31FN2O3
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.23
• IUPAC Name: 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@@H]1c1ccc(C(=O)O)cc1)CC(C)(F)C2
• InChI: InChI=1S/C27H31FN2O3/c1-17-12-23(33-3)21(20-8-10-29-24(17)20)14-30-11-9-27(15-26(2,28)16-27)13-22(30)18-4-6-19(7-5-18)25(31)32/h4-8,10,12,22,29H,9,11,13-16H2,1-3H3,(H,31,32)/t22-,26?,27?/m1/s1
• InChIKey: YPJHYTADNCQZBE-CFSFKAJLSA-N
• XLogP: 6.03
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 168994269) is 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

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

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

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

The InChIKey is YPJHYTADNCQZBE-CFSFKAJLSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-17-12-23(33-3)21(20-8-10-29-24(17)20)14-30-11-9-27(15-26(2,28)16-27)13-22(30)18-4-6-19(7-5-18)25(31)32/h4-8,10,12,22,29H,9,11,13-16H2,1-3H3,(H,31,32)/t22-,26?,27?/m1/s1.

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

4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 450.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 168994269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).