4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

C36H24Cl3N3O4 — CID 135358570

About 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (PubChem CID 135358570) has the molecular formula C36H24Cl3N3O4 and a molecular weight of 668.96 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
• PubChem CID: 135358570
• Molecular Formula: C36H24Cl3N3O4
• Molecular Weight: 668.96 g/mol
• Exact Mass: 667.08
• IUPAC Name: 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
• SMILES: O=C(O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2ccn(Cc3ccncc3)c2c1
• InChI: InChI=1S/C36H24Cl3N3O4/c37-29-2-1-3-30(38)33(29)34-28(35(46-41-34)23-5-6-23)20-45-26-9-8-22(31(39)18-26)4-7-24-16-25(36(43)44)17-32-27(24)12-15-42(32)19-21-10-13-40-14-11-21/h1-3,8-18,23H,5-6,19-20H2,(H,43,44)
• InChIKey: HSVRUGDPMUCRLH-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?

The IUPAC name of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (CID 135358570) is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.

What is the SMILES notation for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?

The canonical SMILES for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is O=C(O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2ccn(Cc3ccncc3)c2c1.

What is the InChIKey of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?

The InChIKey is HSVRUGDPMUCRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl3N3O4/c37-29-2-1-3-30(38)33(29)34-28(35(46-41-34)23-5-6-23)20-45-26-9-8-22(31(39)18-26)4-7-24-16-25(36(43)44)17-32-27(24)12-15-42(32)19-21-10-13-40-14-11-21/h1-3,8-18,23H,5-6,19-20H2,(H,43,44).

What are the key properties of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid has a molecular weight of 668.96 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 135358570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).