6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid

C114H120Cl4N16O12 — CID 164959911

About 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid

6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid (PubChem CID 164959911) has the molecular formula C114H120Cl4N16O12 and a molecular weight of 2048.13 g/mol. Its IUPAC name is 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid
• PubChem CID: 164959911
• Molecular Formula: C114H120Cl4N16O12
• Molecular Weight: 2048.13 g/mol
• Exact Mass: 2044.80
• IUPAC Name: 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid
• SMILES: CN1CC(C(=O)O)c2ccc(N3CC4CC3CN4CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc21.Cc1ccccc1-c1noc(C)c1CCN1CCN(c2ccc3c(C(=O)O)cn(C)c3c2)CC1.Cc1ccccc1-c1noc(C2CC2)c1CCN1CCN(c2ccc3c(C(=O)O)cn(C)c3c2)CC1.Cn1cc(C(=O)O)c2ccc(N3CC4CC3CN4CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc21
• InChI: InChI=1S/C29H30Cl2N4O3.C29H28Cl2N4O3.C29H32N4O3.C27H30N4O3/c2*1-33-15-22(29(36)37)20-8-7-17(12-25(20)33)35-14-18-11-19(35)13-34(18)10-9-21-27(32-38-28(21)16-5-6-16)26-23(30)3-2-4-24(26)31;1-19-5-3-4-6-22(19)27-24(28(36-30-27)20-7-8-20)11-12-32-13-15-33(16-14-32)21-9-10-23-25(29(34)35)18-31(2)26(23)17-21;1-18-6-4-5-7-21(18)26-22(19(2)34-28-26)10-11-30-12-14-31(15-13-30)20-8-9-23-24(27(32)33)17-29(3)25(23)16-20/h2-4,7-8,12,16,18-19,22H,5-6,9-11,13-15H2,1H3,(H,36,37);2-4,7-8,12,15-16,18-19H,5-6,9-11,13-14H2,1H3,(H,36,37);3-6,9-10,17-18,20H,7-8,11-16H2,1-2H3,(H,34,35);4-9,16-17H,10-15H2,1-3H3,(H,32,33)
• InChIKey: BRUSGWSCRHAFKD-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 297.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.13
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid?

The IUPAC name of 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid (CID 164959911) is 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid.

What is the SMILES notation for 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid?

The canonical SMILES for 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid is CN1CC(C(=O)O)c2ccc(N3CC4CC3CN4CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc21.Cc1ccccc1-c1noc(C)c1CCN1CCN(c2ccc3c(C(=O)O)cn(C)c3c2)CC1.Cc1ccccc1-c1noc(C2CC2)c1CCN1CCN(c2ccc3c(C(=O)O)cn(C)c3c2)CC1.Cn1cc(C(=O)O)c2ccc(N3CC4CC3CN4CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc21.

What is the InChIKey of 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid?

The InChIKey is BRUSGWSCRHAFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3.C29H28Cl2N4O3.C29H32N4O3.C27H30N4O3/c2*1-33-15-22(29(36)37)20-8-7-17(12-25(20)33)35-14-18-11-19(35)13-34(18)10-9-21-27(32-38-28(21)16-5-6-16)26-23(30)3-2-4-24(26)31;1-19-5-3-4-6-22(19)27-24(28(36-30-27)20-7-8-20)11-12-32-13-15-33(16-14-32)21-9-10-23-25(29(34)35)18-31(2)26(23)17-21;1-18-6-4-5-7-21(18)26-22(19(2)34-28-26)10-11-30-12-14-31(15-13-30)20-8-9-23-24(27(32)33)17-29(3)25(23)16-20/h2-4,7-8,12,16,18-19,22H,5-6,9-11,13-15H2,1H3,(H,36,37);2-4,7-8,12,15-16,18-19H,5-6,9-11,13-14H2,1H3,(H,36,37);3-6,9-10,17-18,20H,7-8,11-16H2,1-2H3,(H,34,35);4-9,16-17H,10-15H2,1-3H3,(H,32,33).

What are the key properties of 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid?

6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid has a molecular weight of 2048.13 g/mol, XLogP of 21.47, 27 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-2,3-dihydroindole-3-carboxylic acid;6-[5-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindole-3-carboxylic acid;6-[4-[2-[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid;1-methyl-6-[4-[2-[5-methyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]indole-3-carboxylic acid is sourced from PubChem (CID 164959911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).