methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate

C33H28Cl3N3O4 — CID 130294820

About methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate

methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate (PubChem CID 130294820) has the molecular formula C33H28Cl3N3O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate
• PubChem CID: 130294820
• Molecular Formula: C33H28Cl3N3O4
• Molecular Weight: 636.96 g/mol
• Exact Mass: 635.11
• IUPAC Name: methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate
• SMILES: COC(=O)c1cn(C)c2ccc(N3CC(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)cc12
• InChI: InChI=1S/C33H28Cl3N3O4/c1-38-16-24(33(40)41-2)23-12-20(8-11-29(23)38)39-14-19(15-39)22-10-9-21(13-28(22)36)42-17-25-31(37-43-32(25)18-6-7-18)30-26(34)4-3-5-27(30)35/h3-5,8-13,16,18-19H,6-7,14-15,17H2,1-2H3
• InChIKey: FAWRKVNSHAGIIZ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 69.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate?

The IUPAC name of methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate (CID 130294820) is methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate.

What is the SMILES notation for methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate?

The canonical SMILES for methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2ccc(N3CC(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)cc12.

What is the InChIKey of methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate?

The InChIKey is FAWRKVNSHAGIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3N3O4/c1-38-16-24(33(40)41-2)23-12-20(8-11-29(23)38)39-14-19(15-39)22-10-9-21(13-28(22)36)42-17-25-31(37-43-32(25)18-6-7-18)30-26(34)4-3-5-27(30)35/h3-5,8-13,16,18-19H,6-7,14-15,17H2,1-2H3.

What are the key properties of methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate?

methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate has a molecular weight of 636.96 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 130294820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).