6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid

C94H90F12N8O18 — CID 159968498

IUPAC6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3cc[nH]c3c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/3C24H23F3N2O5.C22H21F3N2O3/c2*1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31;1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)32-12-3-10-29-11-9-15-13-16(5-7-19(15)29)33-14-21(30)31;1-2-4-16-19(8-7-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-6-5-14-9-10-26-18(14)13-15/h2*5-10,13H,2-4,11-12,14H2,1H3,(H,30,31);5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31);5-10,13,26H,2-4,11-12H2,1H3
InChIKeyOEFYBXMFEDHWEW-UHFFFAOYSA-N
MW1847.77 g/mol
LogP23.19
Rot. Bonds38

About 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid

6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid (PubChem CID 159968498) has the molecular formula C94H90F12N8O18 and a molecular weight of 1847.77 g/mol. Its IUPAC name is 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid
PubChem CID159968498
Molecular FormulaC94H90F12N8O18
Molecular Weight1847.77 g/mol
Exact Mass1846.62
IUPAC Name6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3cc[nH]c3c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/3C24H23F3N2O5.C22H21F3N2O3/c2*1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31;1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)32-12-3-10-29-11-9-15-13-16(5-7-19(15)29)33-14-21(30)31;1-2-4-16-19(8-7-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-6-5-14-9-10-26-18(14)13-15/h2*5-10,13H,2-4,11-12,14H2,1H3,(H,30,31);5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31);5-10,13,26H,2-4,11-12H2,1H3
InChIKeyOEFYBXMFEDHWEW-UHFFFAOYSA-N
XLogP23.19
TPSA320.44 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.77
LogP ≤ 523.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?
The IUPAC name of 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid (CID 159968498) is 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid.
What is the SMILES notation for 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?
The canonical SMILES for 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid is CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCOc2ccc3cc[nH]c3c2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?
The InChIKey is OEFYBXMFEDHWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H23F3N2O5.C22H21F3N2O3/c2*1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31;1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)32-12-3-10-29-11-9-15-13-16(5-7-19(15)29)33-14-21(30)31;1-2-4-16-19(8-7-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-6-5-14-9-10-26-18(14)13-15/h2*5-10,13H,2-4,11-12,14H2,1H3,(H,30,31);5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31);5-10,13,26H,2-4,11-12H2,1H3.
What are the key properties of 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid?
6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid has a molecular weight of 1847.77 g/mol, XLogP of 23.19, 38 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1H-indol-6-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole;bis(2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid);2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 159968498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).