ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate

C15H18BrNO3S — CID 102470613

IUPACethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
SMILESCCCN1C(=O)C(SCC(=O)OCC)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrNO3S/c1-3-7-17-12-6-5-10(16)8-11(12)14(15(17)19)21-9-13(18)20-4-2/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyQJBXCRFKWWRRNA-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate

ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate (PubChem CID 102470613) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
PubChem CID102470613
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Nameethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
SMILESCCCN1C(=O)C(SCC(=O)OCC)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrNO3S/c1-3-7-17-12-6-5-10(16)8-11(12)14(15(17)19)21-9-13(18)20-4-2/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyQJBXCRFKWWRRNA-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-fluoro-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
CID 102284779
ethyl 2-(4-hydroxy-2-oxo-1-propyl-3,4-dihydroquinolin-3-yl)acetate
CID 91505514
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
CID 24827966
3-(5-bromo-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
CID 58872536
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
2-(3-amino-5-bromo-2-oxo-3H-indol-1-yl)-N,N-dimethylacetamide
CID 43255081
ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
CID 18650789
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate (CID 102470613) is ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate is CCCN1C(=O)C(SCC(=O)OCC)c2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate?
The InChIKey is QJBXCRFKWWRRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-3-7-17-12-6-5-10(16)8-11(12)14(15(17)19)21-9-13(18)20-4-2/h5-6,8,14H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate has a molecular weight of 372.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 102470613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).