[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H24N2O5S — CID 55385859

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1C
InChIInChI=1S/C21H24N2O5S/c1-13-5-7-18(9-14(13)2)22-20(24)12-28-21(25)16-6-8-19-17(11-16)10-15(3)23(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24)
InChIKeyYHPNXELZEMQERQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.81
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385859) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385859
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1C
InChIInChI=1S/C21H24N2O5S/c1-13-5-7-18(9-14(13)2)22-20(24)12-28-21(25)16-6-8-19-17(11-16)10-15(3)23(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24)
InChIKeyYHPNXELZEMQERQ-UHFFFAOYSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064083
[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-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472294
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
2-(2,6-dimethylphenoxy)ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691459
methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
(2,6-dimethylphenyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8777243

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385859) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is YHPNXELZEMQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-5-7-18(9-14(13)2)22-20(24)12-28-21(25)16-6-8-19-17(11-16)10-15(3)23(19)29(4,26)27/h5-9,11,15H,10,12H2,1-4H3,(H,22,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).