tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate

C18H20F4N2O3 — CID 68891708

IUPACtert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate
SMILESCC(=O)c1cc2cc(F)c(C(F)(F)F)cc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H20F4N2O3/c1-10(25)14-8-11-7-13(19)12(18(20,21)22)9-15(11)24(14)6-5-23-16(26)27-17(2,3)4/h7-9H,5-6H2,1-4H3,(H,23,26)
InChIKeyVNVBGFQANAJHGM-UHFFFAOYSA-N
MW388.36 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate (PubChem CID 68891708) has the molecular formula C18H20F4N2O3 and a molecular weight of 388.36 g/mol. Its IUPAC name is tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate
PubChem CID68891708
Molecular FormulaC18H20F4N2O3
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Nametert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate
SMILESCC(=O)c1cc2cc(F)c(C(F)(F)F)cc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H20F4N2O3/c1-10(25)14-8-11-7-13(19)12(18(20,21)22)9-15(11)24(14)6-5-23-16(26)27-17(2,3)4/h7-9H,5-6H2,1-4H3,(H,23,26)
InChIKeyVNVBGFQANAJHGM-UHFFFAOYSA-N
XLogP4.53
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
CID 54047981
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 171559998
tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
CID 13199803
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 139515990
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid
CID 118239379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate (CID 68891708) is tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate is CC(=O)c1cc2cc(F)c(C(F)(F)F)cc2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate?
The InChIKey is VNVBGFQANAJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O3/c1-10(25)14-8-11-7-13(19)12(18(20,21)22)9-15(11)24(14)6-5-23-16(26)27-17(2,3)4/h7-9H,5-6H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate has a molecular weight of 388.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-acetyl-5-fluoro-6-(trifluoromethyl)indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 68891708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).