methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate

C21H19BrFNO3 — CID 149194183

IUPACmethyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate
SMILESCOC(=O)[C@@H](CC(=O)Cc1ccc(Br)cc1F)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19BrFNO3/c1-27-21(26)14(8-15-12-24-20-5-3-2-4-18(15)20)10-17(25)9-13-6-7-16(22)11-19(13)23/h2-7,11-12,14,24H,8-10H2,1H3/t14-/m1/s1
InChIKeyXDKPQBVFCWAULA-CQSZACIVSA-N
MW432.29 g/mol
LogP4.60
Rot. Bonds7

About methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate

methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate (PubChem CID 149194183) has the molecular formula C21H19BrFNO3 and a molecular weight of 432.29 g/mol. Its IUPAC name is methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate
PubChem CID149194183
Molecular FormulaC21H19BrFNO3
Molecular Weight432.29 g/mol
Exact Mass431.05
IUPAC Namemethyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate
SMILESCOC(=O)[C@@H](CC(=O)Cc1ccc(Br)cc1F)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19BrFNO3/c1-27-21(26)14(8-15-12-24-20-5-3-2-4-18(15)20)10-17(25)9-13-6-7-16(22)11-19(13)23/h2-7,11-12,14,24H,8-10H2,1H3/t14-/m1/s1
InChIKeyXDKPQBVFCWAULA-CQSZACIVSA-N
XLogP4.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
CID 157337156
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19176877

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate?
The IUPAC name of methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate (CID 149194183) is methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate.
What is the SMILES notation for methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate?
The canonical SMILES for methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate is COC(=O)[C@@H](CC(=O)Cc1ccc(Br)cc1F)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate?
The InChIKey is XDKPQBVFCWAULA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19BrFNO3/c1-27-21(26)14(8-15-12-24-20-5-3-2-4-18(15)20)10-17(25)9-13-6-7-16(22)11-19(13)23/h2-7,11-12,14,24H,8-10H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate?
methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate has a molecular weight of 432.29 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-(4-bromo-2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-4-oxopentanoate is sourced from PubChem (CID 149194183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).