[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

C20H17BrF2N2O4 — CID 55704470

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C20H17BrF2N2O4/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(26)11-28-19(27)18-17(21)14-4-2-3-5-15(14)24-18/h2-9,20,24H,10-11H2,1H3
InChIKeyWHGQYJJBICZCAN-UHFFFAOYSA-N
MW467.27 g/mol
LogP4.35
Rot. Bonds7

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 55704470) has the molecular formula C20H17BrF2N2O4 and a molecular weight of 467.27 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
PubChem CID55704470
Molecular FormulaC20H17BrF2N2O4
Molecular Weight467.27 g/mol
Exact Mass466.03
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C20H17BrF2N2O4/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(26)11-28-19(27)18-17(21)14-4-2-3-5-15(14)24-18/h2-9,20,24H,10-11H2,1H3
InChIKeyWHGQYJJBICZCAN-UHFFFAOYSA-N
XLogP4.35
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate with MolForge

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Related Compounds

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2475782
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
2-(2-bromophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112777999
3-bromo-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-1H-indole-2-carboxamide
CID 55911154
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55313057
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
2-benzhydryloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55359274
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (CID 55704470) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1[nH]c2ccccc2c1Br.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is WHGQYJJBICZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O4/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(26)11-28-19(27)18-17(21)14-4-2-3-5-15(14)24-18/h2-9,20,24H,10-11H2,1H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 467.27 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55704470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).