ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate

C26H23BrN2O5S — CID 139561989

IUPACethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H23BrN2O5S/c1-3-34-24(30)16-18-6-4-5-7-23(18)28-26(31)20-14-19-12-13-29(25(19)22(27)15-20)35(32,33)21-10-8-17(2)9-11-21/h4-15H,3,16H2,1-2H3,(H,28,31)
InChIKeyCBGWDOUOHCCIOI-UHFFFAOYSA-N
MW555.45 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate (PubChem CID 139561989) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
PubChem CID139561989
Molecular FormulaC26H23BrN2O5S
Molecular Weight555.45 g/mol
Exact Mass554.05
IUPAC Nameethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H23BrN2O5S/c1-3-34-24(30)16-18-6-4-5-7-23(18)28-26(31)20-14-19-12-13-29(25(19)22(27)15-20)35(32,33)21-10-8-17(2)9-11-21/h4-15H,3,16H2,1-2H3,(H,28,31)
InChIKeyCBGWDOUOHCCIOI-UHFFFAOYSA-N
XLogP5.31
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
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)sulfonylindole-5-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate (CID 139561989) is ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate?
The InChIKey is CBGWDOUOHCCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-3-34-24(30)16-18-6-4-5-7-23(18)28-26(31)20-14-19-12-13-29(25(19)22(27)15-20)35(32,33)21-10-8-17(2)9-11-21/h4-15H,3,16H2,1-2H3,(H,28,31).
What are the key properties of ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate has a molecular weight of 555.45 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 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)sulfonylindole-5-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).