tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

C36H37ClF4N4O4 — CID 166776569

IUPACtert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
SMILESCN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H37ClF4N4O4/c1-35(2,3)49-34(47)45(16-8-11-32(46)44(4)5)17-18-48-31-15-12-24(22-42-31)33(30-19-23-9-6-7-10-29(23)43-30)27(21-36(39,40)41)26-14-13-25(38)20-28(26)37/h6-15,19-20,22,43H,16-18,21H2,1-5H3/b11-8+,33-27+
InChIKeyQMOWZJIHWKTTLU-MZPHHUOMSA-N
MW701.16 g/mol
LogP8.53
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 166776569) has the molecular formula C36H37ClF4N4O4 and a molecular weight of 701.16 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID166776569
Molecular FormulaC36H37ClF4N4O4
Molecular Weight701.16 g/mol
Exact Mass700.24
IUPAC Nametert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
SMILESCN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H37ClF4N4O4/c1-35(2,3)49-34(47)45(16-8-11-32(46)44(4)5)17-18-48-31-15-12-24(22-42-31)33(30-19-23-9-6-7-10-29(23)43-30)27(21-36(39,40)41)26-14-13-25(38)20-28(26)37/h6-15,19-20,22,43H,16-18,21H2,1-5H3/b11-8+,33-27+
InChIKeyQMOWZJIHWKTTLU-MZPHHUOMSA-N
XLogP8.53
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.16
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 166776569) is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C(/CC(F)(F)F)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is QMOWZJIHWKTTLU-MZPHHUOMSA-N. The full InChI is InChI=1S/C36H37ClF4N4O4/c1-35(2,3)49-34(47)45(16-8-11-32(46)44(4)5)17-18-48-31-15-12-24(22-42-31)33(30-19-23-9-6-7-10-29(23)43-30)27(21-36(39,40)41)26-14-13-25(38)20-28(26)37/h6-15,19-20,22,43H,16-18,21H2,1-5H3/b11-8+,33-27+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 701.16 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 166776569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).