tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

C37H37ClF3N5O4 — CID 154956612

IUPACtert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H37ClF3N5O4/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42/h6-17,23,44H,18-21H2,1-5H3/b15-10+,32-28+
InChIKeyGLOLKJKXGSDUFN-SDVZNASJSA-N
MW708.18 g/mol
LogP8.26
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 154956612) has the molecular formula C37H37ClF3N5O4 and a molecular weight of 708.18 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID154956612
Molecular FormulaC37H37ClF3N5O4
Molecular Weight708.18 g/mol
Exact Mass707.25
IUPAC Nametert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H37ClF3N5O4/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42/h6-17,23,44H,18-21H2,1-5H3/b15-10+,32-28+
InChIKeyGLOLKJKXGSDUFN-SDVZNASJSA-N
XLogP8.26
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.18
LogP ≤ 58.26
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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 154956612) is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is GLOLKJKXGSDUFN-SDVZNASJSA-N. The full InChI is InChI=1S/C37H37ClF3N5O4/c1-36(2,3)50-35(48)46(18-10-15-31(47)45(4)5)19-20-49-30-17-16-25(23-43-30)32(34-33(38)27-13-8-9-14-29(27)44-34)28(21-37(39,40)41)26-12-7-6-11-24(26)22-42/h6-17,23,44H,18-21H2,1-5H3/b15-10+,32-28+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 708.18 g/mol, XLogP of 8.26, 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)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 154956612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).