tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate

C20H20BrClFNO2 — CID 166755679

IUPACtert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(F)c(Cl)c(Br)c2C[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H20BrClFNO2/c1-19(2,3)26-18(25)24-15-10-14(23)17(22)16(21)13(15)11-20(24,4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/t20-/m0/s1
InChIKeyAAZPDCSVMHWJAA-FQEVSTJZSA-N
MW440.74 g/mol
LogP6.45
Rot. Bonds1

About tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate

tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate (PubChem CID 166755679) has the molecular formula C20H20BrClFNO2 and a molecular weight of 440.74 g/mol. Its IUPAC name is tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
PubChem CID166755679
Molecular FormulaC20H20BrClFNO2
Molecular Weight440.74 g/mol
Exact Mass439.03
IUPAC Nametert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(F)c(Cl)c(Br)c2C[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H20BrClFNO2/c1-19(2,3)26-18(25)24-15-10-14(23)17(22)16(21)13(15)11-20(24,4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/t20-/m0/s1
InChIKeyAAZPDCSVMHWJAA-FQEVSTJZSA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate (CID 166755679) is tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(F)c(Cl)c(Br)c2C[C@@]1(C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate?
The InChIKey is AAZPDCSVMHWJAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20BrClFNO2/c1-19(2,3)26-18(25)24-15-10-14(23)17(22)16(21)13(15)11-20(24,4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate?
tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate has a molecular weight of 440.74 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate is sourced from PubChem (CID 166755679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).