6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid

C30H30Cl2FN3O4 — CID 162643051

About 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid (PubChem CID 162643051) has the molecular formula C30H30Cl2FN3O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid
• PubChem CID: 162643051
• Molecular Formula: C30H30Cl2FN3O4
• Molecular Weight: 586.49 g/mol
• Exact Mass: 585.16
• IUPAC Name: 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid
• SMILES: CCn1c(C(=O)O)cc2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
• InChI: InChI=1S/C30H30Cl2FN3O4/c1-2-36-24-15-20(9-8-19(24)14-25(36)29(37)38)35-12-10-30(33,11-13-35)17-39-16-21-27(34-40-28(21)18-6-7-18)26-22(31)4-3-5-23(26)32/h3-5,8-9,14-15,18H,2,6-7,10-13,16-17H2,1H3,(H,37,38)
• InChIKey: IXKMCHDZCOCWOY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid?

The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid (CID 162643051) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid?

The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)cc2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21.

What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid?

The InChIKey is IXKMCHDZCOCWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O4/c1-2-36-24-15-20(9-8-19(24)14-25(36)29(37)38)35-12-10-30(33,11-13-35)17-39-16-21-27(34-40-28(21)18-6-7-18)26-22(31)4-3-5-23(26)32/h3-5,8-9,14-15,18H,2,6-7,10-13,16-17H2,1H3,(H,37,38).

What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid?

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid has a molecular weight of 586.49 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 162643051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).