[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

C22H20N2O5S — CID 55449962

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H20N2O5S/c1-4-12-23-30(27,28)17-9-7-8-16(13-17)22(26)29-15(3)21(25)20-14(2)24-19-11-6-5-10-18(19)20/h1,5-11,13,15,23-24H,12H2,2-3H3
InChIKeySXWGIQYUMCZCEN-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.82
Rot. Bonds7

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55449962) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55449962
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H20N2O5S/c1-4-12-23-30(27,28)17-9-7-8-16(13-17)22(26)29-15(3)21(25)20-14(2)24-19-11-6-5-10-18(19)20/h1,5-11,13,15,23-24H,12H2,2-3H3
InChIKeySXWGIQYUMCZCEN-UHFFFAOYSA-N
XLogP2.82
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954221
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55480575
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 22831138
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 55449962) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is SXWGIQYUMCZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-4-12-23-30(27,28)17-9-7-8-16(13-17)22(26)29-15(3)21(25)20-14(2)24-19-11-6-5-10-18(19)20/h1,5-11,13,15,23-24H,12H2,2-3H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 424.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55449962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).