[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C22H26N2O6S — CID 55423050

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C22H26N2O6S/c1-13-6-9-20(29-4)18(10-13)23-21(25)15(3)30-22(26)16-7-8-19-17(12-16)11-14(2)24(19)31(5,27)28/h6-10,12,14-15H,11H2,1-5H3,(H,23,25)
InChIKeyWKFHFAAKEJVWRG-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.90
Rot. Bonds6

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55423050) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55423050
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C22H26N2O6S/c1-13-6-9-20(29-4)18(10-13)23-21(25)15(3)30-22(26)16-7-8-19-17(12-16)11-14(2)24(19)31(5,27)28/h6-10,12,14-15H,11H2,1-5H3,(H,23,25)
InChIKeyWKFHFAAKEJVWRG-UHFFFAOYSA-N
XLogP2.90
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064306
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423003
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064331
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
(2R)-N-(2-hydroxy-4-methylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51537692

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55423050) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is WKFHFAAKEJVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-13-6-9-20(29-4)18(10-13)23-21(25)15(3)30-22(26)16-7-8-19-17(12-16)11-14(2)24(19)31(5,27)28/h6-10,12,14-15H,11H2,1-5H3,(H,23,25).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55423050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).