methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate

C12H9BrF3NO2 — CID 154814756

IUPACmethyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(Br)cn2CC(F)(F)F
InChIInChI=1S/C12H9BrF3NO2/c1-19-11(18)7-2-3-10-8(4-7)9(13)5-17(10)6-12(14,15)16/h2-5H,6H2,1H3
InChIKeyGUFYQOIXTCKJND-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.75
Rot. Bonds2

About methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate

methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate (PubChem CID 154814756) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
PubChem CID154814756
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Namemethyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(Br)cn2CC(F)(F)F
InChIInChI=1S/C12H9BrF3NO2/c1-19-11(18)7-2-3-10-8(4-7)9(13)5-17(10)6-12(14,15)16/h2-5H,6H2,1H3
InChIKeyGUFYQOIXTCKJND-UHFFFAOYSA-N
XLogP3.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
CID 141206691
3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
CID 90817925
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
methyl 4-bromo-3-(1,1,2-trifluoroethoxy)benzoate
CID 143575691
methyl 3-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
CID 90128387
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
methyl 1-[2-(diethylamino)-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 2194489
ethyl 3-acetyl-1-ethylindole-5-carboxylate
CID 170857395
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate?
The IUPAC name of methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate (CID 154814756) is methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(Br)cn2CC(F)(F)F.
What is the InChIKey of methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate?
The InChIKey is GUFYQOIXTCKJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-19-11(18)7-2-3-10-8(4-7)9(13)5-17(10)6-12(14,15)16/h2-5H,6H2,1H3.
What are the key properties of methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate?
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate has a molecular weight of 336.11 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate is sourced from PubChem (CID 154814756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).