(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C18H18N2O5S — CID 46691627

IUPAC(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc21
InChIInChI=1S/C18H18N2O5S/c1-26(23,24)20-10-9-13-11-14(7-8-15(13)20)18(22)25-16(17(19)21)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,19,21)
InChIKeyIUBGTRVOQGTGQQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.39
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 46691627) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID46691627
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc21
InChIInChI=1S/C18H18N2O5S/c1-26(23,24)20-10-9-13-11-14(7-8-15(13)20)18(22)25-16(17(19)21)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,19,21)
InChIKeyIUBGTRVOQGTGQQ-UHFFFAOYSA-N
XLogP1.39
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385480
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783625
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304056
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385496
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061360
1-methylsulfonyl-N-phenylmethoxy-2,3-dihydroindole-5-carboxamide
CID 9227621
N-benzyl-1-methylsulfonyl-N-propan-2-yl-2,3-dihydroindole-5-carboxamide
CID 51323616
(2-oxo-1,2-diphenylethyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43019018
[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

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 46691627) is (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CS(=O)(=O)N1CCc2cc(C(=O)OC(C(N)=O)c3ccccc3)ccc21.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is IUBGTRVOQGTGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-26(23,24)20-10-9-13-11-14(7-8-15(13)20)18(22)25-16(17(19)21)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,19,21).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 46691627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).