tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate

C22H20BrF3N2O5 — CID 102363906

IUPACtert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H](C[N+](=O)[O-])C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C22H20BrF3N2O5/c1-20(2,3)33-19(30)28-16-11-14(23)9-10-15(16)21(18(28)29,13-7-5-4-6-8-13)17(12-27(31)32)22(24,25)26/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyANFKKUZSXOMHRJ-LAUBAEHRSA-N
MW529.31 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate

tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate (PubChem CID 102363906) has the molecular formula C22H20BrF3N2O5 and a molecular weight of 529.31 g/mol. Its IUPAC name is tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
PubChem CID102363906
Molecular FormulaC22H20BrF3N2O5
Molecular Weight529.31 g/mol
Exact Mass528.05
IUPAC Nametert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H](C[N+](=O)[O-])C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C22H20BrF3N2O5/c1-20(2,3)33-19(30)28-16-11-14(23)9-10-15(16)21(18(28)29,13-7-5-4-6-8-13)17(12-27(31)32)22(24,25)26/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1
InChIKeyANFKKUZSXOMHRJ-LAUBAEHRSA-N
XLogP5.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-5-bromo-3-[(2S)-2-diethoxyphosphoryl-3-ethoxy-3-oxopropyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102428670
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl 5'-bromo-2'-oxo-3,4-diphenylspiro[4H-1,2-oxazole-5,3'-indole]-1'-carboxylate
CID 134950747
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
CID 102222907
CID 102222907
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate (CID 102363906) is tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](c2ccccc2)([C@H](C[N+](=O)[O-])C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate?
The InChIKey is ANFKKUZSXOMHRJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H20BrF3N2O5/c1-20(2,3)33-19(30)28-16-11-14(23)9-10-15(16)21(18(28)29,13-7-5-4-6-8-13)17(12-27(31)32)22(24,25)26/h4-11,17H,12H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate?
tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate has a molecular weight of 529.31 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-bromo-2-oxo-3-phenyl-3-[(2R)-1,1,1-trifluoro-3-nitropropan-2-yl]indole-1-carboxylate is sourced from PubChem (CID 102363906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).