4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid

C35H29Cl3N2O5 — CID 155755294

About 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid (PubChem CID 155755294) has the molecular formula C35H29Cl3N2O5 and a molecular weight of 663.99 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-(2-hydroxy-2-methylpropyl)-2-methylindole-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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid
• PubChem CID: 155755294
• Molecular Formula: C35H29Cl3N2O5
• Molecular Weight: 663.99 g/mol
• Exact Mass: 662.11
• IUPAC Name: 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid
• SMILES: Cc1cc2c(C#Cc3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc(C(=O)O)cc2n1CC(C)(C)O
• InChI: InChI=1S/C35H29Cl3N2O5/c1-19-13-25-22(14-23(34(41)42)15-30(25)40(19)18-35(2,3)43)10-7-20-11-12-24(16-29(20)38)44-17-26-32(39-45-33(26)21-8-9-21)31-27(36)5-4-6-28(31)37/h4-6,11-16,21,43H,8-9,17-18H2,1-3H3,(H,41,42)
• InChIKey: RLQLWBBSRAHKDF-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
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-(2-hydroxy-2-methylpropyl)-2-methylindole-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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid (CID 155755294) is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-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-(2-hydroxy-2-methylpropyl)-2-methylindole-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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid is Cc1cc2c(C#Cc3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc(C(=O)O)cc2n1CC(C)(C)O.

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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid?

The InChIKey is RLQLWBBSRAHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl3N2O5/c1-19-13-25-22(14-23(34(41)42)15-30(25)40(19)18-35(2,3)43)10-7-20-11-12-24(16-29(20)38)44-17-26-32(39-45-33(26)21-8-9-21)31-27(36)5-4-6-28(31)37/h4-6,11-16,21,43H,8-9,17-18H2,1-3H3,(H,41,42).

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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid?

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid has a molecular weight of 663.99 g/mol, XLogP of 8.89, 8 rotatable bonds, 2 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-(2-hydroxy-2-methylpropyl)-2-methylindole-6-carboxylic acid is sourced from PubChem (CID 155755294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).