[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C20H18N4O5S2 — CID 4269336

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C(C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H18N4O5S2/c1-11-18(13-6-3-4-7-14(13)21-11)16(25)10-29-20(26)12(2)24-31(27,28)17-9-5-8-15-19(17)23-30-22-15/h3-9,12,21,24H,10H2,1-2H3
InChIKeyACCNQIYBQFOMPC-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.57
Rot. Bonds7

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 4269336) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID4269336
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C(C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H18N4O5S2/c1-11-18(13-6-3-4-7-14(13)21-11)16(25)10-29-20(26)12(2)24-31(27,28)17-9-5-8-15-19(17)23-30-22-15/h3-9,12,21,24H,10H2,1-2H3
InChIKeyACCNQIYBQFOMPC-UHFFFAOYSA-N
XLogP2.57
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2433379
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2090290
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326755
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 4269336) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)C(C)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is ACCNQIYBQFOMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-11-18(13-6-3-4-7-14(13)21-11)16(25)10-29-20(26)12(2)24-31(27,28)17-9-5-8-15-19(17)23-30-22-15/h3-9,12,21,24H,10H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 458.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 4269336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).