[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C20H22N2O6S — CID 7467958

IUPAC[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H22N2O6S/c1-12-10-14-6-4-5-7-17(14)22(12)19(23)13(2)28-20(24)16-11-15(29(21,25)26)8-9-18(16)27-3/h4-9,11-13H,10H2,1-3H3,(H2,21,25,26)/t12-,13-/m0/s1
InChIKeyJEIJIJBKWBQATA-STQMWFEESA-N
MW418.47 g/mol
LogP1.87
Rot. Bonds5

About [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7467958) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7467958
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H22N2O6S/c1-12-10-14-6-4-5-7-17(14)22(12)19(23)13(2)28-20(24)16-11-15(29(21,25)26)8-9-18(16)27-3/h4-9,11-13H,10H2,1-3H3,(H2,21,25,26)/t12-,13-/m0/s1
InChIKeyJEIJIJBKWBQATA-STQMWFEESA-N
XLogP1.87
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890652
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373194
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785860
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785859
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213830
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 42887399
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 7467958) is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is JEIJIJBKWBQATA-STQMWFEESA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-10-14-6-4-5-7-17(14)22(12)19(23)13(2)28-20(24)16-11-15(29(21,25)26)8-9-18(16)27-3/h4-9,11-13H,10H2,1-3H3,(H2,21,25,26)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7467958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).