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

C27H32FN3O2 — CID 178046956

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

4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 178046956) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• PubChem CID: 178046956
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• SMILES: Cc1cc(N(C)C)c(CN2CCC3(CC(F)C3)C[C@H]2c2ccc(C(=O)O)cc2)c2cc[nH]c12
• InChI: InChI=1S/C27H32FN3O2/c1-17-12-23(30(2)3)22(21-8-10-29-25(17)21)16-31-11-9-27(13-20(28)14-27)15-24(31)18-4-6-19(7-5-18)26(32)33/h4-8,10,12,20,24,29H,9,11,13-16H2,1-3H3,(H,32,33)/t20?,24-,27?/m0/s1
• InChIKey: FZBBOLLUCBFCRI-OTBAGVBSSA-N
• XLogP: 5.70
• TPSA: 59.57 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	449.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 178046956) is 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

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

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

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

The InChIKey is FZBBOLLUCBFCRI-OTBAGVBSSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-17-12-23(30(2)3)22(21-8-10-29-25(17)21)16-31-11-9-27(13-20(28)14-27)15-24(31)18-4-6-19(7-5-18)26(32)33/h4-8,10,12,20,24,29H,9,11,13-16H2,1-3H3,(H,32,33)/t20?,24-,27?/m0/s1.

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

4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 449.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 178046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).