tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate

C24H24F3NO4 — CID 154941584

IUPACtert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate
SMILESCOC(=O)C(C)Cc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12
InChIInChI=1S/C24H24F3NO4/c1-13(22(29)31-5)10-17-18-11-16(26)12-19(27)21(18)28(23(30)32-24(2,3)4)20(17)14-6-8-15(25)9-7-14/h6-9,11-13H,10H2,1-5H3
InChIKeyVQLWARLVFZKHJS-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate

tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate (PubChem CID 154941584) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate
PubChem CID154941584
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate
SMILESCOC(=O)C(C)Cc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12
InChIInChI=1S/C24H24F3NO4/c1-13(22(29)31-5)10-17-18-11-16(26)12-19(27)21(18)28(23(30)32-24(2,3)4)20(17)14-6-8-15(25)9-7-14/h6-9,11-13H,10H2,1-5H3
InChIKeyVQLWARLVFZKHJS-UHFFFAOYSA-N
XLogP5.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate
CID 167310814
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
methyl 2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139606932
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 58540623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate (CID 154941584) is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate is COC(=O)C(C)Cc1c(-c2ccc(F)cc2)n(C(=O)OC(C)(C)C)c2c(F)cc(F)cc12.
What is the InChIKey of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate?
The InChIKey is VQLWARLVFZKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-13(22(29)31-5)10-17-18-11-16(26)12-19(27)21(18)28(23(30)32-24(2,3)4)20(17)14-6-8-15(25)9-7-14/h6-9,11-13H,10H2,1-5H3.
What are the key properties of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate?
tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate is sourced from PubChem (CID 154941584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).