ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate

C46H64BrN3O6S — CID 158609429

IUPACethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate
SMILESCC.CC.CC.COC(=O)C(C)c1c(Br)n(C)c2ccccc12.COC(=O)C(C)c1c(SC)n(C)c2ccccc12.COC(=O)C(C)c1cn(C)c2ccccc12
InChIInChI=1S/C14H17NO2S.C13H14BrNO2.C13H15NO2.3C2H6/c1-9(14(16)17-3)12-10-7-5-6-8-11(10)15(2)13(12)18-4;1-8(13(16)17-3)11-9-6-4-5-7-10(9)15(2)12(11)14;1-9(13(15)16-3)11-8-14(2)12-7-5-4-6-10(11)12;3*1-2/h5-9H,1-4H3;4-8H,1-3H3;4-9H,1-3H3;3*1-2H3
InChIKeyHWQKXFSOOHMHCM-UHFFFAOYSA-N
MW867.00 g/mol
LogP11.93
Rot. Bonds7

About ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate

ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate (PubChem CID 158609429) has the molecular formula C46H64BrN3O6S and a molecular weight of 867.00 g/mol. Its IUPAC name is ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate
PubChem CID158609429
Molecular FormulaC46H64BrN3O6S
Molecular Weight867.00 g/mol
Exact Mass865.37
IUPAC Nameethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate
SMILESCC.CC.CC.COC(=O)C(C)c1c(Br)n(C)c2ccccc12.COC(=O)C(C)c1c(SC)n(C)c2ccccc12.COC(=O)C(C)c1cn(C)c2ccccc12
InChIInChI=1S/C14H17NO2S.C13H14BrNO2.C13H15NO2.3C2H6/c1-9(14(16)17-3)12-10-7-5-6-8-11(10)15(2)13(12)18-4;1-8(13(16)17-3)11-9-6-4-5-7-10(9)15(2)12(11)14;1-9(13(15)16-3)11-8-14(2)12-7-5-4-6-10(11)12;3*1-2/h5-9H,1-4H3;4-8H,1-3H3;4-9H,1-3H3;3*1-2H3
InChIKeyHWQKXFSOOHMHCM-UHFFFAOYSA-N
XLogP11.93
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate?
The IUPAC name of ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate (CID 158609429) is ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate.
What is the SMILES notation for ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate?
The canonical SMILES for ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate is CC.CC.CC.COC(=O)C(C)c1c(Br)n(C)c2ccccc12.COC(=O)C(C)c1c(SC)n(C)c2ccccc12.COC(=O)C(C)c1cn(C)c2ccccc12.
What is the InChIKey of ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate?
The InChIKey is HWQKXFSOOHMHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S.C13H14BrNO2.C13H15NO2.3C2H6/c1-9(14(16)17-3)12-10-7-5-6-8-11(10)15(2)13(12)18-4;1-8(13(16)17-3)11-9-6-4-5-7-10(9)15(2)12(11)14;1-9(13(15)16-3)11-8-14(2)12-7-5-4-6-10(11)12;3*1-2/h5-9H,1-4H3;4-8H,1-3H3;4-9H,1-3H3;3*1-2H3.
What are the key properties of ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate?
ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate has a molecular weight of 867.00 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-bromo-1-methylindol-3-yl)propanoate;methyl 2-(1-methylindol-3-yl)propanoate;methyl 2-(1-methyl-2-methylsulfanylindol-3-yl)propanoate is sourced from PubChem (CID 158609429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).