methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate

C14H12BrNO5 — CID 10760570

IUPACmethyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H12BrNO5/c1-7(13(18)20-2)21-14(19)12(17)10-6-16-11-4-3-8(15)5-9(10)11/h3-7,16H,1-2H3
InChIKeyALUWSVPNEVCXGP-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate

methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate (PubChem CID 10760570) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
PubChem CID10760570
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Namemethyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H12BrNO5/c1-7(13(18)20-2)21-14(19)12(17)10-6-16-11-4-3-8(15)5-9(10)11/h3-7,16H,1-2H3
InChIKeyALUWSVPNEVCXGP-UHFFFAOYSA-N
XLogP2.22
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10492618
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
1-(5-bromo-1H-indol-3-yl)-2-(ethylamino)propan-1-one
CID 162765701
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
CID 10333108
(5-bromo-1H-indol-3-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115368763
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
CID 162765729
1-(5-bromo-1H-indol-3-yl)prop-2-en-1-one
CID 103522496
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
(5-bromo-1H-indol-3-yl)-(4-propan-2-ylphenyl)methanone
CID 43340394
(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
CID 10834377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate?
The IUPAC name of methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate (CID 10760570) is methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate.
What is the SMILES notation for methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate?
The canonical SMILES for methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate is COC(=O)C(C)OC(=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate?
The InChIKey is ALUWSVPNEVCXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-7(13(18)20-2)21-14(19)12(17)10-6-16-11-4-3-8(15)5-9(10)11/h3-7,16H,1-2H3.
What are the key properties of methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate?
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate has a molecular weight of 354.16 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate is sourced from PubChem (CID 10760570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).