[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C19H20N2O6S — CID 9386260

IUPAC[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O6S/c1-11-6-14-7-13(4-5-17(14)21(11)28(3,25)26)18(23)10-27-19(24)16-8-15(9-20-16)12(2)22/h4-5,7-9,11,20H,6,10H2,1-3H3/t11-/m0/s1
InChIKeyOSIWNHBJCVSVMP-NSHDSACASA-N
MW404.44 g/mol
LogP1.97
Rot. Bonds6

About [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386260) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386260
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1
InChIInChI=1S/C19H20N2O6S/c1-11-6-14-7-13(4-5-17(14)21(11)28(3,25)26)18(23)10-27-19(24)16-8-15(9-20-16)12(2)22/h4-5,7-9,11,20H,6,10H2,1-3H3/t11-/m0/s1
InChIKeyOSIWNHBJCVSVMP-NSHDSACASA-N
XLogP1.97
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8510267
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535445
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8567125
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 8565509
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8530343
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386260) is [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1.
What is the InChIKey of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is OSIWNHBJCVSVMP-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-11-6-14-7-13(4-5-17(14)21(11)28(3,25)26)18(23)10-27-19(24)16-8-15(9-20-16)12(2)22/h4-5,7-9,11,20H,6,10H2,1-3H3/t11-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).