ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate

C26H26F3NO4 — CID 68822721

IUPACethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(OCC(C)(C)CC#Cc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C26H26F3NO4/c1-4-32-24(31)17-30-15-13-20-9-12-22(16-23(20)30)33-18-25(2,3)14-5-6-19-7-10-21(11-8-19)34-26(27,28)29/h7-13,15-16H,4,14,17-18H2,1-3H3
InChIKeyOHTNENFFMKLONR-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.95
Rot. Bonds8

About ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate

ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate (PubChem CID 68822721) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
PubChem CID68822721
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Nameethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc2ccc(OCC(C)(C)CC#Cc3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C26H26F3NO4/c1-4-32-24(31)17-30-15-13-20-9-12-22(16-23(20)30)33-18-25(2,3)14-5-6-19-7-10-21(11-8-19)34-26(27,28)29/h7-13,15-16H,4,14,17-18H2,1-3H3
InChIKeyOHTNENFFMKLONR-UHFFFAOYSA-N
XLogP5.95
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate (CID 68822721) is ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate is CCOC(=O)Cn1ccc2ccc(OCC(C)(C)CC#Cc3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
The InChIKey is OHTNENFFMKLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-4-32-24(31)17-30-15-13-20-9-12-22(16-23(20)30)33-18-25(2,3)14-5-6-19-7-10-21(11-8-19)34-26(27,28)29/h7-13,15-16H,4,14,17-18H2,1-3H3.
What are the key properties of ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate?
ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate has a molecular weight of 473.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate is sourced from PubChem (CID 68822721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).