6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid

C29H25Cl2N3O3 — CID 155091051

About 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid (PubChem CID 155091051) has the molecular formula C29H25Cl2N3O3 and a molecular weight of 534.44 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 155091051
• Molecular Formula: C29H25Cl2N3O3
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.13
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc21
• InChI: InChI=1S/C29H25Cl2N3O3/c1-33-12-22(29(35)36)18-8-7-16(11-25(18)33)34-13-20-17(21(20)14-34)9-10-19-27(32-37-28(19)15-5-6-15)26-23(30)3-2-4-24(26)31/h2-4,7-12,15,17,20-21H,5-6,13-14H2,1H3,(H,35,36)/b10-9+
• InChIKey: NPLHQVSHVAECAH-MDZDMXLPSA-N
• XLogP: 7.11
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid (CID 155091051) is 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4C3)cc21.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is NPLHQVSHVAECAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3/c1-33-12-22(29(35)36)18-8-7-16(11-25(18)33)34-13-20-17(21(20)14-34)9-10-19-27(32-37-28(19)15-5-6-15)26-23(30)3-2-4-24(26)31/h2-4,7-12,15,17,20-21H,5-6,13-14H2,1H3,(H,35,36)/b10-9+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 534.44 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 155091051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).