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

C12H10BrF2NO2 — CID 152674651

IUPACmethyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1
InChIInChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3
InChIKeyZMGTWMLSSGMVAU-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.52
Rot. Bonds3

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

methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate (PubChem CID 152674651) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
PubChem CID152674651
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Namemethyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1
InChIInChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3
InChIKeyZMGTWMLSSGMVAU-UHFFFAOYSA-N
XLogP3.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947
methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate
CID 25011625
methyl 6,11-dioxo-5H-benzo[b]carbazole-2-carboxylate
CID 170638986
methyl 2-(2-methylpropyl)-1H-indole-6-carboxylate
CID 22627278
methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
CID 11696235
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11808688
dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 6995828
methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
CID 154640119

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate (CID 152674651) is methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(Br)c(CC(F)F)c2c1.
What is the InChIKey of methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate?
The InChIKey is ZMGTWMLSSGMVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-18-12(17)6-2-3-9-7(4-6)8(5-10(14)15)11(13)16-9/h2-4,10,16H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate?
methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate has a molecular weight of 318.12 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 152674651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).