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

C29H28Cl2N4O3 — CID 155401419

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-methylindole-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 (PubChem CID 155401419) has the molecular formula C29H28Cl2N4O3 and a molecular weight of 551.47 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-methylindole-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-methylindole-3-carboxylic acid
• PubChem CID: 155401419
• Molecular Formula: C29H28Cl2N4O3
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.15
• 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-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CC4CC3CN4CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc21
• InChI: InChI=1S/C29H28Cl2N4O3/c1-33-15-22(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/h2-4,7-8,12,15-16,18-19H,5-6,9-11,13-14H2,1H3,(H,36,37)
• InChIKey: HLFJAZYTQRWYPE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 74.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylindole-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-methylindole-3-carboxylic acid (CID 155401419) 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-methylindole-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-methylindole-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-methylindole-3-carboxylic acid is 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-methylindole-3-carboxylic acid?

The InChIKey is HLFJAZYTQRWYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c1-33-15-22(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/h2-4,7-8,12,15-16,18-19H,5-6,9-11,13-14H2,1H3,(H,36,37).

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-methylindole-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 has a molecular weight of 551.47 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylindole-3-carboxylic acid is sourced from PubChem (CID 155401419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).