6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate

C57H60F2I19N8O6- — CID 165107178

About 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate

6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate (PubChem CID 165107178) has the molecular formula C57H60F2I19N8O6- and a molecular weight of 3402.33 g/mol. Its IUPAC name is 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate
• PubChem CID: 165107178
• Molecular Formula: C57H60F2I19N8O6-
• Molecular Weight: 3402.33 g/mol
• Exact Mass: 3401.65
• IUPAC Name: 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate
• SMILES: COC(=O)c1cn(C)c2cc(N3CCN(CCc4c(-c5ccccc5F)noc4C4CC4)CC3)ccc12.Cn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5ccccc5F)noc4C4CC4)CC3)cc21.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
• InChI: InChI=1S/C29H31FN4O3.C28H29FN4O3.I19/c1-32-18-24(29(35)36-2)21-10-9-20(17-26(21)32)34-15-13-33(14-16-34)12-11-23-27(22-5-3-4-6-25(22)30)31-37-28(23)19-7-8-19;1-31-17-23(28(34)35)20-9-8-19(16-25(20)31)33-14-12-32(13-15-33)11-10-22-26(21-4-2-3-5-24(21)29)30-36-27(22)18-6-7-18;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h3-6,9-10,17-19H,7-8,11-16H2,1-2H3;2-5,8-9,16-18H,6-7,10-15H2,1H3,(H,34,35);/q;;-1
• InChIKey: WDXQGHOHEQXTOO-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 138.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3402.33
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate?

The IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate (CID 165107178) is 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate.

What is the SMILES notation for 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate?

The canonical SMILES for 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2cc(N3CCN(CCc4c(-c5ccccc5F)noc4C4CC4)CC3)ccc12.Cn1cc(C(=O)O)c2ccc(N3CCN(CCc4c(-c5ccccc5F)noc4C4CC4)CC3)cc21.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.

What is the InChIKey of 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate?

The InChIKey is WDXQGHOHEQXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3.C28H29FN4O3.I19/c1-32-18-24(29(35)36-2)21-10-9-20(17-26(21)32)34-15-13-33(14-16-34)12-11-23-27(22-5-3-4-6-25(22)30)31-37-28(23)19-7-8-19;1-31-17-23(28(34)35)20-9-8-19(16-25(20)31)33-14-12-32(13-15-33)11-10-22-26(21-4-2-3-5-24(21)29)30-36-27(22)18-6-7-18;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h3-6,9-10,17-19H,7-8,11-16H2,1-2H3;2-5,8-9,16-18H,6-7,10-15H2,1H3,(H,34,35);/q;;-1.

What are the key properties of 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate?

6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate has a molecular weight of 3402.33 g/mol, XLogP of 22.86, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methyl 6-[4-[2-[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 165107178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).