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

C31H29Cl2N3O3 — CID 142581778

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

6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid (PubChem CID 142581778) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 142581778
• Molecular Formula: C31H29Cl2N3O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.16
• IUPAC Name: 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(=Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
• InChI: InChI=1S/C31H29Cl2N3O3/c1-35-17-23(30(37)38)21-8-7-20(14-26(21)35)36-11-9-31(10-12-36)15-18(16-31)13-22-28(34-39-29(22)19-5-6-19)27-24(32)3-2-4-25(27)33/h2-4,7-8,13-14,17,19H,5-6,9-12,15-16H2,1H3,(H,37,38)
• InChIKey: GQYNTTFISCQZIK-UHFFFAOYSA-N
• XLogP: 8.18
• 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	562.50
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid (CID 142581778) is 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(=Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21.

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

The InChIKey is GQYNTTFISCQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c1-35-17-23(30(37)38)21-8-7-20(14-26(21)35)36-11-9-31(10-12-36)15-18(16-31)13-22-28(34-39-29(22)19-5-6-19)27-24(32)3-2-4-25(27)33/h2-4,7-8,13-14,17,19H,5-6,9-12,15-16H2,1H3,(H,37,38).

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

6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 562.50 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 142581778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).