tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate

C35H36ClF3N2O3 — CID 137445371

IUPACtert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate
SMILESCC/C(=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C)c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClF3N2O3/c1-5-28(29-12-8-26(39)18-30(29)36)33(23-6-10-27(11-7-23)43-15-14-40-20-22(19-37)21-40)32-17-24-16-25(38)9-13-31(24)41(32)34(42)44-35(2,3)4/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3/b33-28+
InChIKeyALXVGLWMLUVWIQ-PJJLUWSFSA-N
MW625.13 g/mol
LogP9.01
Rot. Bonds9

About tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate

tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate (PubChem CID 137445371) has the molecular formula C35H36ClF3N2O3 and a molecular weight of 625.13 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate
PubChem CID137445371
Molecular FormulaC35H36ClF3N2O3
Molecular Weight625.13 g/mol
Exact Mass624.24
IUPAC Nametert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate
SMILESCC/C(=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C)c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClF3N2O3/c1-5-28(29-12-8-26(39)18-30(29)36)33(23-6-10-27(11-7-23)43-15-14-40-20-22(19-37)21-40)32-17-24-16-25(38)9-13-31(24)41(32)34(42)44-35(2,3)4/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3/b33-28+
InChIKeyALXVGLWMLUVWIQ-PJJLUWSFSA-N
XLogP9.01
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate (CID 137445371) is tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate is CC/C(=C(/c1ccc(OCCN2CC(CF)C2)cc1)c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C)c1ccc(F)cc1Cl.
What is the InChIKey of tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate?
The InChIKey is ALXVGLWMLUVWIQ-PJJLUWSFSA-N. The full InChI is InChI=1S/C35H36ClF3N2O3/c1-5-28(29-12-8-26(39)18-30(29)36)33(23-6-10-27(11-7-23)43-15-14-40-20-22(19-37)21-40)32-17-24-16-25(38)9-13-31(24)41(32)34(42)44-35(2,3)4/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3/b33-28+.
What are the key properties of tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate?
tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate has a molecular weight of 625.13 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 137445371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).