methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate

C28H27Cl2N3O5 — CID 66933625

About methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 66933625) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate
• PubChem CID: 66933625
• Molecular Formula: C28H27Cl2N3O5
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.13
• IUPAC Name: methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN(C(=O)n2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc32)C1
• InChI: InChI=1S/C28H27Cl2N3O5/c1-16(2)26-20(25(31-38-26)24-21(29)5-4-6-22(24)30)15-37-19-7-8-23-17(13-19)10-12-33(23)28(35)32-11-9-18(14-32)27(34)36-3/h4-8,10,12-13,16,18H,9,11,14-15H2,1-3H3/t18-/m0/s1
• InChIKey: FKJBWXIVBSLRBQ-SFHVURJKSA-N
• XLogP: 6.77
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate (CID 66933625) is methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(C(=O)n2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc32)C1.

What is the InChIKey of methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate?

The InChIKey is FKJBWXIVBSLRBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c1-16(2)26-20(25(31-38-26)24-21(29)5-4-6-22(24)30)15-37-19-7-8-23-17(13-19)10-12-33(23)28(35)32-11-9-18(14-32)27(34)36-3/h4-8,10,12-13,16,18H,9,11,14-15H2,1-3H3/t18-/m0/s1.

What are the key properties of methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate?

methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 556.45 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indole-1-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 66933625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).