2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole

C76H81F3N10O13 — CID 157494875

About 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole

2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 157494875) has the molecular formula C76H81F3N10O13 and a molecular weight of 1399.53 g/mol. Its IUPAC name is 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole
• PubChem CID: 157494875
• Molecular Formula: C76H81F3N10O13
• Molecular Weight: 1399.53 g/mol
• Exact Mass: 1398.59
• IUPAC Name: 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole
• SMILES: CC(C)(C)OC(=O)C(C)(C)Oc1cccc2c1ccn2CCCOc1ccc2c(ccn2CC(=O)O)c1.CC(C)(Oc1cccc2c1ccn2CCCOc1ccc2[nH]ccc2c1)C(=O)O.CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C29H34N2O6.C24H23F3N6O3.C23H24N2O4/c1-28(2,3)37-27(34)29(4,5)36-25-9-6-8-24-22(25)13-16-30(24)14-7-17-35-21-10-11-23-20(18-21)12-15-31(23)19-26(32)33;1-2-4-17-20(8-6-18-22(17)36-30-23(18)24(25,26)27)35-12-3-11-34-16-5-7-19-15(13-16)9-10-33(19)14-21-28-31-32-29-21;1-23(2,22(26)27)29-21-6-3-5-20-18(21)10-13-25(20)12-4-14-28-17-7-8-19-16(15-17)9-11-24-19/h6,8-13,15-16,18H,7,14,17,19H2,1-5H3,(H,32,33);5-10,13H,2-4,11-12,14H2,1H3,(H,28,29,31,32);3,5-11,13,15,24H,4,12,14H2,1-2H3,(H,26,27)
• InChIKey: BXSAZVCRCFSVJE-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 272.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.53
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?

The IUPAC name of 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole (CID 157494875) is 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole.

What is the SMILES notation for 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?

The canonical SMILES for 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole is CC(C)(C)OC(=O)C(C)(C)Oc1cccc2c1ccn2CCCOc1ccc2c(ccn2CC(=O)O)c1.CC(C)(Oc1cccc2c1ccn2CCCOc1ccc2[nH]ccc2c1)C(=O)O.CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?

The InChIKey is BXSAZVCRCFSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6.C24H23F3N6O3.C23H24N2O4/c1-28(2,3)37-27(34)29(4,5)36-25-9-6-8-24-22(25)13-16-30(24)14-7-17-35-21-10-11-23-20(18-21)12-15-31(23)19-26(32)33;1-2-4-17-20(8-6-18-22(17)36-30-23(18)24(25,26)27)35-12-3-11-34-16-5-7-19-15(13-16)9-10-33(19)14-21-28-31-32-29-21;1-23(2,22(26)27)29-21-6-3-5-20-18(21)10-13-25(20)12-4-14-28-17-7-8-19-16(15-17)9-11-24-19/h6,8-13,15-16,18H,7,14,17,19H2,1-5H3,(H,32,33);5-10,13H,2-4,11-12,14H2,1H3,(H,28,29,31,32);3,5-11,13,15,24H,4,12,14H2,1-2H3,(H,26,27).

What are the key properties of 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole?

2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 1399.53 g/mol, XLogP of 15.65, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(1H-indol-5-yloxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid;2-[5-[3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyindol-1-yl]propoxy]indol-1-yl]acetic acid;7-propyl-6-[3-[1-(2H-tetrazol-5-ylmethyl)indol-5-yl]oxypropoxy]-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 157494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).