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

C31H31Cl2N3O4 — CID 177376456

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

6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid (PubChem CID 177376456) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid
• PubChem CID: 177376456
• Molecular Formula: C31H31Cl2N3O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
• InChI: InChI=1S/C31H31Cl2N3O4/c1-35-25-14-20(8-7-19(25)13-26(35)30(37)38)36-11-9-31(10-12-36)15-21(16-31)39-17-22-28(34-40-29(22)18-5-6-18)27-23(32)3-2-4-24(27)33/h2-4,7-8,13-14,18,21H,5-6,9-12,15-17H2,1H3,(H,37,38)
• InChIKey: WZDIHBZICYUXOM-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid (CID 177376456) is 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21.

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

The InChIKey is WZDIHBZICYUXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-35-25-14-20(8-7-19(25)13-26(35)30(37)38)36-11-9-31(10-12-36)15-21(16-31)39-17-22-28(34-40-29(22)18-5-6-18)27-23(32)3-2-4-24(27)33/h2-4,7-8,13-14,18,21H,5-6,9-12,15-17H2,1H3,(H,37,38).

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

6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid has a molecular weight of 580.51 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 177376456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).