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

C36H35Br2ClF4N4O4 — CID 162711696

IUPACtert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)c2ccc(F)cc2Cl)c2c(Br)c3ccccc3n2Br)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H35Br2ClF4N4O4/c1-35(2,3)51-34(49)46(16-8-11-30(48)45(4)5)17-18-50-29-15-12-22(21-44-29)31(33-32(37)25-9-6-7-10-28(25)47(33)38)26(20-36(41,42)43)24-14-13-23(40)19-27(24)39/h6-15,19,21H,16-18,20H2,1-5H3/b11-8+,31-26+
InChIKeyMVPZLZGSDCJQQM-QBAZTTMBSA-N
MW858.95 g/mol
LogP9.92
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 162711696) has the molecular formula C36H35Br2ClF4N4O4 and a molecular weight of 858.95 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID162711696
Molecular FormulaC36H35Br2ClF4N4O4
Molecular Weight858.95 g/mol
Exact Mass856.06
IUPAC Nametert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)c2ccc(F)cc2Cl)c2c(Br)c3ccccc3n2Br)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H35Br2ClF4N4O4/c1-35(2,3)51-34(49)46(16-8-11-30(48)45(4)5)17-18-50-29-15-12-22(21-44-29)31(33-32(37)25-9-6-7-10-28(25)47(33)38)26(20-36(41,42)43)24-14-13-23(40)19-27(24)39/h6-15,19,21H,16-18,20H2,1-5H3/b11-8+,31-26+
InChIKeyMVPZLZGSDCJQQM-QBAZTTMBSA-N
XLogP9.92
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.95
LogP ≤ 59.92
H-Bond Donors ≤ 50
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-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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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Related Compounds

(E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
CID 163710628
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 163640618
(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]butanoate;(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[1-(2-trimethylsilylethoxymethyl)indol-5-yl]but-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide;2-fluoro-5-iodopyridine;2-[(5-iodo-2-pyridinyl)oxy]ethanamine;hydrochloride
CID 160572155
(E)-4-[2-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-(1H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]ethylamino]-N-methylbut-2-enamide
CID 134519368
(E)-7-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;(E)-7-[[5-[(E)-1-(3-chloro-1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
CID 163589767
ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 154956629
N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
CID 175200649
bromobenzene;tert-butyl N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;[(E)-1-[6-[2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-pyridinyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
CID 160946616
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
CID 145199792
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134528510
N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
CID 175200582
(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
CID 167669743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 162711696) is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)c2ccc(F)cc2Cl)c2c(Br)c3ccccc3n2Br)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is MVPZLZGSDCJQQM-QBAZTTMBSA-N. The full InChI is InChI=1S/C36H35Br2ClF4N4O4/c1-35(2,3)51-34(49)46(16-8-11-30(48)45(4)5)17-18-50-29-15-12-22(21-44-29)31(33-32(37)25-9-6-7-10-28(25)47(33)38)26(20-36(41,42)43)24-14-13-23(40)19-27(24)39/h6-15,19,21H,16-18,20H2,1-5H3/b11-8+,31-26+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-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)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 858.95 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 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-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 162711696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).