tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate

C25H22F2N2O4 — CID 171079141

IUPACtert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC#Cc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C25H22F2N2O4/c1-25(2,3)33-23(30)9-12-31-11-4-5-19-18-8-10-29-22(18)14-21(27)24(19)32-17-6-7-20(26)16(13-17)15-28/h6-8,10,13-14,29H,9,11-12H2,1-3H3
InChIKeyVZMZBLTXQKMGNE-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate

tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate (PubChem CID 171079141) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate
PubChem CID171079141
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Nametert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCC#Cc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C25H22F2N2O4/c1-25(2,3)33-23(30)9-12-31-11-4-5-19-18-8-10-29-22(18)14-21(27)24(19)32-17-6-7-20(26)16(13-17)15-28/h6-8,10,13-14,29H,9,11-12H2,1-3H3
InChIKeyVZMZBLTXQKMGNE-UHFFFAOYSA-N
XLogP5.21
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate (CID 171079141) is tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate is CC(C)(C)OC(=O)CCOCC#Cc1c(Oc2ccc(F)c(C#N)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate?
The InChIKey is VZMZBLTXQKMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-25(2,3)33-23(30)9-12-31-11-4-5-19-18-8-10-29-22(18)14-21(27)24(19)32-17-6-7-20(26)16(13-17)15-28/h6-8,10,13-14,29H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate?
tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate has a molecular weight of 452.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-(3-cyano-4-fluorophenoxy)-6-fluoro-1H-indol-4-yl]prop-2-ynoxy]propanoate is sourced from PubChem (CID 171079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).