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

C35H35ClF5N5O4 — CID 148557735

IUPACtert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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)c2c(F)cncc2F)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H35ClF5N5O4/c1-34(2,3)50-33(48)46(14-8-11-28(47)45(4)5)15-16-49-27-13-12-21(18-43-27)29(32-31(36)22-9-6-7-10-26(22)44-32)23(17-35(39,40)41)30-24(37)19-42-20-25(30)38/h6-13,18-20,44H,14-17H2,1-5H3/b11-8+,29-23+
InChIKeyMUJYLHSNWBLBOY-OWQJHQEQSA-N
MW720.14 g/mol
LogP8.06
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 148557735) has the molecular formula C35H35ClF5N5O4 and a molecular weight of 720.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID148557735
Molecular FormulaC35H35ClF5N5O4
Molecular Weight720.14 g/mol
Exact Mass719.23
IUPAC Nametert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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)c2c(F)cncc2F)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H35ClF5N5O4/c1-34(2,3)50-33(48)46(14-8-11-28(47)45(4)5)15-16-49-27-13-12-21(18-43-27)29(32-31(36)22-9-6-7-10-26(22)44-32)23(17-35(39,40)41)30-24(37)19-42-20-25(30)38/h6-13,18-20,44H,14-17H2,1-5H3/b11-8+,29-23+
InChIKeyMUJYLHSNWBLBOY-OWQJHQEQSA-N
XLogP8.06
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.14
LogP ≤ 58.06
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-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 148557735) is tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-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)c2c(F)cncc2F)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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is MUJYLHSNWBLBOY-OWQJHQEQSA-N. The full InChI is InChI=1S/C35H35ClF5N5O4/c1-34(2,3)50-33(48)46(14-8-11-28(47)45(4)5)15-16-49-27-13-12-21(18-43-27)29(32-31(36)22-9-6-7-10-26(22)44-32)23(17-35(39,40)41)30-24(37)19-42-20-25(30)38/h6-13,18-20,44H,14-17H2,1-5H3/b11-8+,29-23+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3,5-difluoro-4-pyridinyl)-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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 720.14 g/mol, XLogP of 8.06, 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-(3,5-difluoro-4-pyridinyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 148557735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).