tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate

C22H26FNO2 — CID 90102759

IUPACtert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H26FNO2/c1-21(2,3)26-20(25)24-14-22(4,5)18-11-8-16(13-19(18)24)12-15-6-9-17(23)10-7-15/h6-11,13H,12,14H2,1-5H3
InChIKeyLQTQPZVMXFLLPU-UHFFFAOYSA-N
MW355.45 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 90102759) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID90102759
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C22H26FNO2/c1-21(2,3)26-20(25)24-14-22(4,5)18-11-8-16(13-19(18)24)12-15-6-9-17(23)10-7-15/h6-11,13H,12,14H2,1-5H3
InChIKeyLQTQPZVMXFLLPU-UHFFFAOYSA-N
XLogP5.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate (CID 90102759) is tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2ccc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is LQTQPZVMXFLLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-21(2,3)26-20(25)24-14-22(4,5)18-11-8-16(13-19(18)24)12-15-6-9-17(23)10-7-15/h6-11,13H,12,14H2,1-5H3.
What are the key properties of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate?
tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 355.45 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 90102759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).