[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H22N2O6S — CID 9064083

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O
InChIInChI=1S/C20H22N2O6S/c1-13-10-15-11-14(8-9-17(15)22(13)29(3,25)26)20(24)28-12-19(23)21-16-6-4-5-7-18(16)27-2/h4-9,11,13H,10,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyRDPJVBJDPGSFOP-CYBMUJFWSA-N
MW418.47 g/mol
LogP2.20
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 9064083) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID9064083
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O
InChIInChI=1S/C20H22N2O6S/c1-13-10-15-11-14(8-9-17(15)22(13)29(3,25)26)20(24)28-12-19(23)21-16-6-4-5-7-18(16)27-2/h4-9,11,13H,10,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyRDPJVBJDPGSFOP-CYBMUJFWSA-N
XLogP2.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385859
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064164
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472294
(2S)-N-(2-ethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603014
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
(2S)-2-methyl-1-methylsulfonyl-N-(2-propoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 30236152
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 9064083) is [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is RDPJVBJDPGSFOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-10-15-11-14(8-9-17(15)22(13)29(3,25)26)20(24)28-12-19(23)21-16-6-4-5-7-18(16)27-2/h4-9,11,13H,10,12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 9064083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).