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

C36H36Cl2F4N4O4 — CID 154957469

IUPACtert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H36Cl2F4N4O4/c1-35(2,3)50-34(48)46(16-8-11-30(47)45(4)5)17-18-49-29-15-12-22(21-43-29)31(33-32(38)25-9-6-7-10-28(25)44-33)26(20-36(40,41)42)24-14-13-23(39)19-27(24)37/h6-15,19,21,44H,16-18,20H2,1-5H3/b11-8+,31-26+
InChIKeyHVBUSRVIGDNTTN-QBAZTTMBSA-N
MW735.61 g/mol
LogP9.18
Rot. Bonds11

About tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 154957469) has the molecular formula C36H36Cl2F4N4O4 and a molecular weight of 735.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID154957469
Molecular FormulaC36H36Cl2F4N4O4
Molecular Weight735.61 g/mol
Exact Mass734.20
IUPAC Nametert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H36Cl2F4N4O4/c1-35(2,3)50-34(48)46(16-8-11-30(47)45(4)5)17-18-49-29-15-12-22(21-43-29)31(33-32(38)25-9-6-7-10-28(25)44-33)26(20-36(40,41)42)24-14-13-23(39)19-27(24)37/h6-15,19,21,44H,16-18,20H2,1-5H3/b11-8+,31-26+
InChIKeyHVBUSRVIGDNTTN-QBAZTTMBSA-N
XLogP9.18
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.61
LogP ≤ 59.18
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)-1-(3-chloro-1H-indol-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 154957469) is tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-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-(3-chloro-1H-indol-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-(3-chloro-1H-indol-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)c2[nH]c3ccccc3c2Cl)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is HVBUSRVIGDNTTN-QBAZTTMBSA-N. The full InChI is InChI=1S/C36H36Cl2F4N4O4/c1-35(2,3)50-34(48)46(16-8-11-30(47)45(4)5)17-18-49-29-15-12-22(21-43-29)31(33-32(38)25-9-6-7-10-28(25)44-33)26(20-36(40,41)42)24-14-13-23(39)19-27(24)37/h6-15,19,21,44H,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-(3-chloro-1H-indol-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-(3-chloro-1H-indol-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 735.61 g/mol, XLogP of 9.18, 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)-1-(3-chloro-1H-indol-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 154957469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).