[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H23N3O6S — CID 2674993

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C25H23N3O6S/c1-26-25(31)27-23(29)22(18-9-3-2-4-10-18)34-24(30)19-11-7-12-20(16-19)35(32,33)28-15-14-17-8-5-6-13-21(17)28/h2-13,16,22H,14-15H2,1H3,(H2,26,27,29,31)/t22-/m1/s1
InChIKeyUSOILAYWRRQZLA-JOCHJYFZSA-N
MW493.54 g/mol
LogP2.79
Rot. Bonds6

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2674993) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2674993
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C25H23N3O6S/c1-26-25(31)27-23(29)22(18-9-3-2-4-10-18)34-24(30)19-11-7-12-20(16-19)35(32,33)28-15-14-17-8-5-6-13-21(17)28/h2-13,16,22H,14-15H2,1H3,(H2,26,27,29,31)/t22-/m1/s1
InChIKeyUSOILAYWRRQZLA-JOCHJYFZSA-N
XLogP2.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 98413074
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385480
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2638074
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2407728
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23824667
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2675190
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675000
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2674993) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CNC(=O)NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is USOILAYWRRQZLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-26-25(31)27-23(29)22(18-9-3-2-4-10-18)34-24(30)19-11-7-12-20(16-19)35(32,33)28-15-14-17-8-5-6-13-21(17)28/h2-13,16,22H,14-15H2,1H3,(H2,26,27,29,31)/t22-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 493.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2674993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).