[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

C17H10BrF2NO3 — CID 55703772

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESO=C(COC(=O)c1[nH]c2ccccc2c1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C17H10BrF2NO3/c18-15-10-3-1-2-4-13(10)21-16(15)17(23)24-8-14(22)9-5-6-11(19)12(20)7-9/h1-7,21H,8H2
InChIKeyIEOFIECLIVSZMY-UHFFFAOYSA-N
MW394.17 g/mol
LogP4.25
Rot. Bonds4

About [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 55703772) has the molecular formula C17H10BrF2NO3 and a molecular weight of 394.17 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
PubChem CID55703772
Molecular FormulaC17H10BrF2NO3
Molecular Weight394.17 g/mol
Exact Mass392.98
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESO=C(COC(=O)c1[nH]c2ccccc2c1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C17H10BrF2NO3/c18-15-10-3-1-2-4-13(10)21-16(15)17(23)24-8-14(22)9-5-6-11(19)12(20)7-9/h1-7,21H,8H2
InChIKeyIEOFIECLIVSZMY-UHFFFAOYSA-N
XLogP4.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
CID 46459757
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
phosphanyl 3-bromo-1H-indole-2-carboxylate
CID 59493991
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484413
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-benzylbenzoate
CID 7809464
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459756
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289
2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate
CID 166189743
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 46459833

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (CID 55703772) is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is O=C(COC(=O)c1[nH]c2ccccc2c1Br)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is IEOFIECLIVSZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2NO3/c18-15-10-3-1-2-4-13(10)21-16(15)17(23)24-8-14(22)9-5-6-11(19)12(20)7-9/h1-7,21H,8H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 394.17 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55703772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).