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

C27H29F3N2O5 — CID 11511914

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

2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid (PubChem CID 11511914) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid
• PubChem CID: 11511914
• Molecular Formula: C27H29F3N2O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCC(C)CCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C27H29F3N2O5/c1-3-4-20-23(8-6-21-25(20)37-31-26(21)27(28,29)30)36-14-11-17(2)10-13-35-19-5-7-22-18(15-19)9-12-32(22)16-24(33)34/h5-9,12,15,17H,3-4,10-11,13-14,16H2,1-2H3,(H,33,34)
• InChIKey: CLHNZVNBTRJSNX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid (CID 11511914) is 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid.

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

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

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

The InChIKey is CLHNZVNBTRJSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-3-4-20-23(8-6-21-25(20)37-31-26(21)27(28,29)30)36-14-11-17(2)10-13-35-19-5-7-22-18(15-19)9-12-32(22)16-24(33)34/h5-9,12,15,17H,3-4,10-11,13-14,16H2,1-2H3,(H,33,34).

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

2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid has a molecular weight of 518.53 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-methyl-5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11511914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).