methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate

C12H10BrNO4S — CID 79335840

IUPACmethyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C12H10BrNO4S/c1-18-10(15)2-3-19-9-5-8-6(4-7(9)13)11(16)12(17)14-8/h4-5H,2-3H2,1H3,(H,14,16,17)
InChIKeyTXNZLTCYJHSAQW-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate

methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate (PubChem CID 79335840) has the molecular formula C12H10BrNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate
PubChem CID79335840
Molecular FormulaC12H10BrNO4S
Molecular Weight344.19 g/mol
Exact Mass342.95
IUPAC Namemethyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C12H10BrNO4S/c1-18-10(15)2-3-19-9-5-8-6(4-7(9)13)11(16)12(17)14-8/h4-5H,2-3H2,1H3,(H,14,16,17)
InChIKeyTXNZLTCYJHSAQW-UHFFFAOYSA-N
XLogP2.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate with MolForge

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Related Compounds

5-bromo-6-tert-butylsulfanyl-1H-indole-2,3-dione
CID 79336459
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
5-bromo-6-(2,5-dimethylphenyl)sulfanyl-1H-indole-2,3-dione
CID 79343664
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
5-bromo-6-(3,4-dichlorophenyl)sulfanyl-1H-indole-2,3-dione
CID 79343676
methyl 3-[3-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylpropanoate
CID 114070047
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
5-bromo-6-(1,3-oxazol-2-ylsulfanyl)-1H-indole-2,3-dione
CID 106923003
5-chloro-6-[2-(diethylamino)ethylsulfanyl]-1H-indole-2,3-dione
CID 79336168
methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
CID 114069527
methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
CID 79904879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate (CID 79335840) is methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate is COC(=O)CCSc1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate?
The InChIKey is TXNZLTCYJHSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S/c1-18-10(15)2-3-19-9-5-8-6(4-7(9)13)11(16)12(17)14-8/h4-5H,2-3H2,1H3,(H,14,16,17).
What are the key properties of methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate?
methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate has a molecular weight of 344.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 79335840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).