tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate

C26H25ClF4N2O3 — CID 138701853

IUPACtert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(C(/C=C/c2ccc3c(ccn3C(=O)CNC(=O)OC(C)(C)C)c2)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C26H25ClF4N2O3/c1-15-11-18(13-20(27)23(15)28)19(26(29,30)31)7-5-16-6-8-21-17(12-16)9-10-33(21)22(34)14-32-24(35)36-25(2,3)4/h5-13,19H,14H2,1-4H3,(H,32,35)/b7-5+
InChIKeyBVGLHPCUMWOFNB-FNORWQNLSA-N
MW524.94 g/mol
LogP7.27
Rot. Bonds5

About tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate (PubChem CID 138701853) has the molecular formula C26H25ClF4N2O3 and a molecular weight of 524.94 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
PubChem CID138701853
Molecular FormulaC26H25ClF4N2O3
Molecular Weight524.94 g/mol
Exact Mass524.15
IUPAC Nametert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(C(/C=C/c2ccc3c(ccn3C(=O)CNC(=O)OC(C)(C)C)c2)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C26H25ClF4N2O3/c1-15-11-18(13-20(27)23(15)28)19(26(29,30)31)7-5-16-6-8-21-17(12-16)9-10-33(21)22(34)14-32-24(35)36-25(2,3)4/h5-13,19H,14H2,1-4H3,(H,32,35)/b7-5+
InChIKeyBVGLHPCUMWOFNB-FNORWQNLSA-N
XLogP7.27
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate
CID 154061370
2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone
CID 123831405
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 144653024
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
tert-butyl N-[2-methyl-2-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propyl]carbamate
CID 90227290
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloro-2-pyridinyl)methyl]-2-methylbenzamide
CID 134222187
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate (CID 138701853) is tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate is Cc1cc(C(/C=C/c2ccc3c(ccn3C(=O)CNC(=O)OC(C)(C)C)c2)C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BVGLHPCUMWOFNB-FNORWQNLSA-N. The full InChI is InChI=1S/C26H25ClF4N2O3/c1-15-11-18(13-20(27)23(15)28)19(26(29,30)31)7-5-16-6-8-21-17(12-16)9-10-33(21)22(34)14-32-24(35)36-25(2,3)4/h5-13,19H,14H2,1-4H3,(H,32,35)/b7-5+.
What are the key properties of tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 524.94 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 138701853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).