tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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

C37H38F3N5O4 — CID 154956609

IUPACtert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41/h6-17,21,24,43H,18-20,22H2,1-5H3/b15-10+,34-29+
InChIKeyCKVPPNRBULFZEH-HHWYMVGSSA-N
MW673.74 g/mol
LogP7.61
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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-cyanophenyl)-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 154956609) has the molecular formula C37H38F3N5O4 and a molecular weight of 673.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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-cyanophenyl)-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 CID154956609
Molecular FormulaC37H38F3N5O4
Molecular Weight673.74 g/mol
Exact Mass673.29
IUPAC Nametert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41/h6-17,21,24,43H,18-20,22H2,1-5H3/b15-10+,34-29+
InChIKeyCKVPPNRBULFZEH-HHWYMVGSSA-N
XLogP7.61
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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 154956609) is tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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)c2ccccc2C#N)c2cc3ccccc3[nH]2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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 CKVPPNRBULFZEH-HHWYMVGSSA-N. The full InChI is InChI=1S/C37H38F3N5O4/c1-36(2,3)49-35(47)45(18-10-15-33(46)44(4)5)19-20-48-32-17-16-27(24-42-32)34(31-21-25-11-7-9-14-30(25)43-31)29(22-37(38,39)40)28-13-8-6-12-26(28)23-41/h6-17,21,24,43H,18-20,22H2,1-5H3/b15-10+,34-29+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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-cyanophenyl)-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 673.74 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(E)-2-(2-cyanophenyl)-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 154956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).