6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

C22H21F3N2O3 — CID 11395978

IUPAC6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCOc2ccc3[nH]ccc3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H21F3N2O3/c1-2-4-16-19(8-6-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-5-7-18-14(13-15)9-10-26-18/h5-10,13,26H,2-4,11-12H2,1H3
InChIKeyFMYJMGFXLGDCDZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.13
Rot. Bonds8

About 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 11395978) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID11395978
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCOc2ccc3[nH]ccc3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H21F3N2O3/c1-2-4-16-19(8-6-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-5-7-18-14(13-15)9-10-26-18/h5-10,13,26H,2-4,11-12H2,1H3
InChIKeyFMYJMGFXLGDCDZ-UHFFFAOYSA-N
XLogP6.13
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (CID 11395978) is 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is CCCc1c(OCCCOc2ccc3[nH]ccc3c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is FMYJMGFXLGDCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-4-16-19(8-6-17-20(16)30-27-21(17)22(23,24)25)29-12-3-11-28-15-5-7-18-14(13-15)9-10-26-18/h5-10,13,26H,2-4,11-12H2,1H3.
What are the key properties of 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 418.42 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 11395978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).