ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate

C19H19BrN2O5S — CID 46504139

IUPACethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c1
InChIInChI=1S/C19H19BrN2O5S/c1-3-27-19(24)14-5-4-6-15(9-14)21-28(25,26)18-11-17-13(10-16(18)20)7-8-22(17)12(2)23/h4-6,9-11,21H,3,7-8H2,1-2H3
InChIKeyWEWYOCSYWAKGGA-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.34
Rot. Bonds5

About ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate

ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate (PubChem CID 46504139) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
PubChem CID46504139
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Nameethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c1
InChIInChI=1S/C19H19BrN2O5S/c1-3-27-19(24)14-5-4-6-15(9-14)21-28(25,26)18-11-17-13(10-16(18)20)7-8-22(17)12(2)23/h4-6,9-11,21H,3,7-8H2,1-2H3
InChIKeyWEWYOCSYWAKGGA-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504892
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 46247276
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 53006312
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate
CID 46374660
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate (CID 46504139) is ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)c1.
What is the InChIKey of ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The InChIKey is WEWYOCSYWAKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-3-27-19(24)14-5-4-6-15(9-14)21-28(25,26)18-11-17-13(10-16(18)20)7-8-22(17)12(2)23/h4-6,9-11,21H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate has a molecular weight of 467.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 46504139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).