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

C20H21BrN2O5S — CID 46504892

IUPACethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)CC)c1
InChIInChI=1S/C20H21BrN2O5S/c1-3-19(24)23-9-8-13-11-16(21)18(12-17(13)23)29(26,27)22-15-7-5-6-14(10-15)20(25)28-4-2/h5-7,10-12,22H,3-4,8-9H2,1-2H3
InChIKeyFVGJIYPKSYBIOQ-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.73
Rot. Bonds6

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

ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate (PubChem CID 46504892) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
PubChem CID46504892
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Nameethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)CC)c1
InChIInChI=1S/C20H21BrN2O5S/c1-3-19(24)23-9-8-13-11-16(21)18(12-17(13)23)29(26,27)22-15-7-5-6-14(10-15)20(25)28-4-2/h5-7,10-12,22H,3-4,8-9H2,1-2H3
InChIKeyFVGJIYPKSYBIOQ-UHFFFAOYSA-N
XLogP3.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 46247276
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
N-(3-acetylphenyl)-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 100542888
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
ethyl 4-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 46247289
ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 98371968
5-bromo-1-(cyclopropanecarbonyl)-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46504996
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 3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 6465250
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate (CID 46504892) is ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)CC)c1.
What is the InChIKey of ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
The InChIKey is FVGJIYPKSYBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-3-19(24)23-9-8-13-11-16(21)18(12-17(13)23)29(26,27)22-15-7-5-6-14(10-15)20(25)28-4-2/h5-7,10-12,22H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate?
ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate has a molecular weight of 481.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 46504892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).