tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

C21H19BrF3NO2 — CID 59732645

IUPACtert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c(CBr)cccc21
InChIInChI=1S/C21H19BrF3NO2/c1-20(2,3)28-19(27)26-17-6-4-5-14(12-22)16(17)11-18(26)13-7-9-15(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3
InChIKeyDHAYSXOSTQFSGP-UHFFFAOYSA-N
MW454.29 g/mol
LogP7.01
Rot. Bonds2

About tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (PubChem CID 59732645) has the molecular formula C21H19BrF3NO2 and a molecular weight of 454.29 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
PubChem CID59732645
Molecular FormulaC21H19BrF3NO2
Molecular Weight454.29 g/mol
Exact Mass453.06
IUPAC Nametert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c(CBr)cccc21
InChIInChI=1S/C21H19BrF3NO2/c1-20(2,3)28-19(27)26-17-6-4-5-14(12-22)16(17)11-18(26)13-7-9-15(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3
InChIKeyDHAYSXOSTQFSGP-UHFFFAOYSA-N
XLogP7.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(cyanomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190804
tert-butyl 2-[4-(2-cyanoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190805
tert-Butyl 2-bromo-3-methyl-1H-indole-1-carboxylate
CID 10542950
tert-butyl 2-[4-(aminomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190803
tert-butyl 2-{4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl}-1H-indole-1-carboxylate
CID 25190810
9H-Carbazole-9-carboxylic acid, ethyl ester
CID 3746009
tert-Butyl 2-phenyl-1H-indole-1-carboxylate
CID 11098366
tert-butyl 2-bromo-1H-indole-1-carboxylate
CID 12179158
1-(tert-Butoxycarbonyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 12130890
6-Methyl-1H-indole-2-boronic acid, N-BOC protected
CID 3537674
tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate
CID 12148525
tert-Butyl 2-(4-fluorophenyl)-1H-indole-1-carboxylate
CID 11602041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (CID 59732645) is tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c(CBr)cccc21.
What is the InChIKey of tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The InChIKey is DHAYSXOSTQFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3NO2/c1-20(2,3)28-19(27)26-17-6-4-5-14(12-22)16(17)11-18(26)13-7-9-15(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate has a molecular weight of 454.29 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 59732645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).