[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H21N3O6S — CID 55385480

IUPAC[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H21N3O6S/c1-21-20(26)22-18(24)17(13-6-4-3-5-7-13)29-19(25)15-8-9-16-14(12-15)10-11-23(16)30(2,27)28/h3-9,12,17H,10-11H2,1-2H3,(H2,21,22,24,26)
InChIKeyHTRNNWNZVMWNEB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.36
Rot. Bonds5

About [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385480) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385480
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H21N3O6S/c1-21-20(26)22-18(24)17(13-6-4-3-5-7-13)29-19(25)15-8-9-16-14(12-15)10-11-23(16)30(2,27)28/h3-9,12,17H,10-11H2,1-2H3,(H2,21,22,24,26)
InChIKeyHTRNNWNZVMWNEB-UHFFFAOYSA-N
XLogP1.36
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691627
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2674993
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304152
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675000
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783625
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304056
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385480) is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is HTRNNWNZVMWNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-21-20(26)22-18(24)17(13-6-4-3-5-7-13)29-19(25)15-8-9-16-14(12-15)10-11-23(16)30(2,27)28/h3-9,12,17H,10-11H2,1-2H3,(H2,21,22,24,26).
What are the key properties of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).