[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C13H16N2O5S — CID 8783625

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(N)=O
InChIInChI=1S/C13H16N2O5S/c1-8(12(14)16)20-13(17)10-3-4-11-9(7-10)5-6-15(11)21(2,18)19/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyNKKZSUDTQTXPIJ-QMMMGPOBSA-N
MW312.35 g/mol
LogP0.04
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 8783625) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID8783625
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(N)=O
InChIInChI=1S/C13H16N2O5S/c1-8(12(14)16)20-13(17)10-3-4-11-9(7-10)5-6-15(11)21(2,18)19/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyNKKZSUDTQTXPIJ-QMMMGPOBSA-N
XLogP0.04
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691627
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CID 9304056
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385496
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304152
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385480
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 8783625) is [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is NKKZSUDTQTXPIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8(12(14)16)20-13(17)10-3-4-11-9(7-10)5-6-15(11)21(2,18)19/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 8783625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).