(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

C17H11BrFNO3 — CID 10595660

IUPAC(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1ccc(F)cc1)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2
InChIKeyBXRSRPAFCMNGCB-UHFFFAOYSA-N
MW376.18 g/mol
LogP4.00
Rot. Bonds4

About (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate (PubChem CID 10595660) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
PubChem CID10595660
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1ccc(F)cc1)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2
InChIKeyBXRSRPAFCMNGCB-UHFFFAOYSA-N
XLogP4.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
Methyl 3-indoleglyoxylate
CID 588944
Pyrrollylactone indolinone driv. 15i
CID 5331089
Methyl 6-Bromo-1H-Indole-3-Carboxylate
CID 11499811
5-bromo-1H-indole-3-carboxylic acid
CID 7018243
Ethyl 3-indolylglyoxylate
CID 101242
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2440838
[2-(4-fluoroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 4792909
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6070797
1-(4-Methylphenyl)-1-oxopropan-2-yl (1H-indol-3-yl)acetate
CID 24980724
ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxy-propanoate
CID 23237329

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate (CID 10595660) is (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate is O=C(OCc1ccc(F)cc1)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is BXRSRPAFCMNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)14(8-20-15)16(21)17(22)23-9-10-1-4-12(19)5-2-10/h1-8,20H,9H2.
What are the key properties of (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate?
(4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 376.18 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 10595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).