methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate

C28H31F3N2O5 — CID 11642279

About methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate

methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate (PubChem CID 11642279) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
• PubChem CID: 11642279
• Molecular Formula: C28H31F3N2O5
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.22
• IUPAC Name: methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
• SMILES: CCCc1c(OCCC(C)CCOc2ccc3c(ccn3CC(=O)OC)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C28H31F3N2O5/c1-4-5-21-24(9-7-22-26(21)38-32-27(22)28(29,30)31)37-15-12-18(2)11-14-36-20-6-8-23-19(16-20)10-13-33(23)17-25(34)35-3/h6-10,13,16,18H,4-5,11-12,14-15,17H2,1-3H3
• InChIKey: PEPAKXSBHRTDSF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 75.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The IUPAC name of methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate (CID 11642279) is methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate is CCCc1c(OCCC(C)CCOc2ccc3c(ccn3CC(=O)OC)c2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The InChIKey is PEPAKXSBHRTDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-4-5-21-24(9-7-22-26(21)38-32-27(22)28(29,30)31)37-15-12-18(2)11-14-36-20-6-8-23-19(16-20)10-13-33(23)17-25(34)35-3/h6-10,13,16,18H,4-5,11-12,14-15,17H2,1-3H3.

What are the key properties of methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate has a molecular weight of 532.56 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate is sourced from PubChem (CID 11642279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).