6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid

C32H32ClN3O3 — CID 162491306

About 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid

6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid (PubChem CID 162491306) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 162491306
• Molecular Formula: C32H32ClN3O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.21
• IUPAC Name: 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4c(C(=O)O)cn(C)c4c3)CC2)C1
• InChI: InChI=1S/C32H32ClN3O3/c1-19-4-3-5-26(33)28(19)29-24(30(39-34-29)21-6-7-21)14-20-16-32(17-20)10-12-36(13-11-32)22-8-9-23-25(31(37)38)18-35(2)27(23)15-22/h3-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1-2H3,(H,37,38)
• InChIKey: DXAXZPSNTBZBMI-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid (CID 162491306) is 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4c(C(=O)O)cn(C)c4c3)CC2)C1.

What is the InChIKey of 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is DXAXZPSNTBZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-19-4-3-5-26(33)28(19)29-24(30(39-34-29)21-6-7-21)14-20-16-32(17-20)10-12-36(13-11-32)22-8-9-23-25(31(37)38)18-35(2)27(23)15-22/h3-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1-2H3,(H,37,38).

What are the key properties of 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid?

6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 542.08 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162491306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).