methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate

C31H27Cl2FN2O5 — CID 58138477

About methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate

methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate (PubChem CID 58138477) has the molecular formula C31H27Cl2FN2O5 and a molecular weight of 597.47 g/mol. Its IUPAC name is methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate
• PubChem CID: 58138477
• Molecular Formula: C31H27Cl2FN2O5
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.13
• IUPAC Name: methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(Cn2ccc3cc(OCc4c(COc5c(Cl)cc(F)cc5Cl)noc4C(C)C)ccc32)c1
• InChI: InChI=1S/C31H27Cl2FN2O5/c1-18(2)29-24(27(35-41-29)17-40-30-25(32)13-22(34)14-26(30)33)16-39-23-7-8-28-20(12-23)9-10-36(28)15-19-5-4-6-21(11-19)31(37)38-3/h4-14,18H,15-17H2,1-3H3
• InChIKey: OKNCEEMTWUVLKP-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 75.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate (CID 58138477) is methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ccc3cc(OCc4c(COc5c(Cl)cc(F)cc5Cl)noc4C(C)C)ccc32)c1.

What is the InChIKey of methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate?

The InChIKey is OKNCEEMTWUVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN2O5/c1-18(2)29-24(27(35-41-29)17-40-30-25(32)13-22(34)14-26(30)33)16-39-23-7-8-28-20(12-23)9-10-36(28)15-19-5-4-6-21(11-19)31(37)38-3/h4-14,18H,15-17H2,1-3H3.

What are the key properties of methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate?

methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate has a molecular weight of 597.47 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 58138477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).