ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate

C26H24BrNO5S — CID 139560871

IUPACethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H24BrNO5S/c1-3-32-25(29)16-20-6-4-5-7-24(20)33-17-19-14-21-12-13-28(26(21)23(27)15-19)34(30,31)22-10-8-18(2)9-11-22/h4-15H,3,16-17H2,1-2H3
InChIKeyBNCYWEVNLBWCGT-UHFFFAOYSA-N
MW542.45 g/mol
LogP5.63
Rot. Bonds8

About ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate (PubChem CID 139560871) has the molecular formula C26H24BrNO5S and a molecular weight of 542.45 g/mol. Its IUPAC name is ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
PubChem CID139560871
Molecular FormulaC26H24BrNO5S
Molecular Weight542.45 g/mol
Exact Mass541.06
IUPAC Nameethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H24BrNO5S/c1-3-32-25(29)16-20-6-4-5-7-24(20)33-17-19-14-21-12-13-28(26(21)23(27)15-19)34(30,31)22-10-8-18(2)9-11-22/h4-15H,3,16-17H2,1-2H3
InChIKeyBNCYWEVNLBWCGT-UHFFFAOYSA-N
XLogP5.63
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate (CID 139560871) is ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The InChIKey is BNCYWEVNLBWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5S/c1-3-32-25(29)16-20-6-4-5-7-24(20)33-17-19-14-21-12-13-28(26(21)23(27)15-19)34(30,31)22-10-8-18(2)9-11-22/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate has a molecular weight of 542.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).