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

C30H27Cl2N3O3 — CID 138591947

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

6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid (PubChem CID 138591947) has the molecular formula C30H27Cl2N3O3 and a molecular weight of 548.47 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 138591947
• Molecular Formula: C30H27Cl2N3O3
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.14
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)cc21
• InChI: InChI=1S/C30H27Cl2N3O3/c1-34-16-21(29(36)37)20-8-7-19(13-24(20)34)35-11-9-30(10-12-35)14-18(15-30)25-27(33-38-28(25)17-5-6-17)26-22(31)3-2-4-23(26)32/h2-4,7-8,13-14,16-17H,5-6,9-12,15H2,1H3,(H,36,37)
• InChIKey: SUOMEPOKHNAXGW-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	7.79
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]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid (CID 138591947) is 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-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]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)cc21.

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

The InChIKey is SUOMEPOKHNAXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3/c1-34-16-21(29(36)37)20-8-7-19(13-24(20)34)35-11-9-30(10-12-35)14-18(15-30)25-27(33-38-28(25)17-5-6-17)26-22(31)3-2-4-23(26)32/h2-4,7-8,13-14,16-17H,5-6,9-12,15H2,1H3,(H,36,37).

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

6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 548.47 g/mol, XLogP of 7.79, 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]-7-azaspiro[3.5]non-2-en-7-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 138591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).