(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate

C60H50Br4N4O17S3 — CID 159263829

IUPAC(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate
SMILESCC(=O)Oc1c[nH]c2ccc(Br)cc12.COC(=O)COc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Br)cc12.COc1ccc(S(=O)(=O)n2cc(O)c3cc(Br)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(OC(C)=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H16BrNO6S.C17H14BrNO5S.C15H12BrNO4S.C10H8BrNO2/c1-24-13-4-6-14(7-5-13)27(22,23)20-10-17(26-11-18(21)25-2)15-9-12(19)3-8-16(15)20;1-11(20)24-17-10-19(16-8-3-12(18)9-15(16)17)25(21,22)14-6-4-13(23-2)5-7-14;1-21-11-3-5-12(6-4-11)22(19,20)17-9-15(18)13-8-10(16)2-7-14(13)17;1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h3-10H,11H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3;2-5,12H,1H3
InChIKeyKWVPVDIGAJUXRM-UHFFFAOYSA-N
MW1514.89 g/mol
LogP12.99
Rot. Bonds14

About (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate

(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate (PubChem CID 159263829) has the molecular formula C60H50Br4N4O17S3 and a molecular weight of 1514.89 g/mol. Its IUPAC name is (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate.

Molecular Properties

Compound Name(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate
PubChem CID159263829
Molecular FormulaC60H50Br4N4O17S3
Molecular Weight1514.89 g/mol
Exact Mass1509.91
IUPAC Name(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate
SMILESCC(=O)Oc1c[nH]c2ccc(Br)cc12.COC(=O)COc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Br)cc12.COc1ccc(S(=O)(=O)n2cc(O)c3cc(Br)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(OC(C)=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H16BrNO6S.C17H14BrNO5S.C15H12BrNO4S.C10H8BrNO2/c1-24-13-4-6-14(7-5-13)27(22,23)20-10-17(26-11-18(21)25-2)15-9-12(19)3-8-16(15)20;1-11(20)24-17-10-19(16-8-3-12(18)9-15(16)17)25(21,22)14-6-4-13(23-2)5-7-14;1-21-11-3-5-12(6-4-11)22(19,20)17-9-15(18)13-8-10(16)2-7-14(13)17;1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h3-10H,11H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3;2-5,12H,1H3
InChIKeyKWVPVDIGAJUXRM-UHFFFAOYSA-N
XLogP12.99
TPSA269.05 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.89
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate with MolForge

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Related Compounds

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;ethyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;ethyl (2Z)-3-bromo-2-hydroxyiminopropanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoate;ethyl 3-(5-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;hydrochloride
CID 172988869

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate?
The IUPAC name of (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate (CID 159263829) is (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate.
What is the SMILES notation for (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate?
The canonical SMILES for (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate is CC(=O)Oc1c[nH]c2ccc(Br)cc12.COC(=O)COc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Br)cc12.COc1ccc(S(=O)(=O)n2cc(O)c3cc(Br)ccc32)cc1.COc1ccc(S(=O)(=O)n2cc(OC(C)=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate?
The InChIKey is KWVPVDIGAJUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6S.C17H14BrNO5S.C15H12BrNO4S.C10H8BrNO2/c1-24-13-4-6-14(7-5-13)27(22,23)20-10-17(26-11-18(21)25-2)15-9-12(19)3-8-16(15)20;1-11(20)24-17-10-19(16-8-3-12(18)9-15(16)17)25(21,22)14-6-4-13(23-2)5-7-14;1-21-11-3-5-12(6-4-11)22(19,20)17-9-15(18)13-8-10(16)2-7-14(13)17;1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h3-10H,11H2,1-2H3;3-10H,1-2H3;2-9,18H,1H3;2-5,12H,1H3.
What are the key properties of (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate?
(5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate has a molecular weight of 1514.89 g/mol, XLogP of 12.99, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-3-yl) acetate;5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-ol;[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl] acetate;methyl 2-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]oxyacetate is sourced from PubChem (CID 159263829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).