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

C21H30N2O5S — CID 55385932

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H30N2O5S/c1-5-18-8-6-7-11-22(18)20(24)15(3)28-21(25)16-9-10-19-17(13-16)12-14(2)23(19)29(4,26)27/h9-10,13-15,18H,5-8,11-12H2,1-4H3
InChIKeyKUHXTCVHOVMVNN-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.73
Rot. Bonds5

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

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385932) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385932
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O
InChIInChI=1S/C21H30N2O5S/c1-5-18-8-6-7-11-22(18)20(24)15(3)28-21(25)16-9-10-19-17(13-16)12-14(2)23(19)29(4,26)27/h9-10,13-15,18H,5-8,11-12H2,1-4H3
InChIKeyKUHXTCVHOVMVNN-UHFFFAOYSA-N
XLogP2.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
[(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-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472597
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55422976
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064331
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42973604
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993122
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064306
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423050

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385932) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CCC1CCCCN1C(=O)C(C)OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is KUHXTCVHOVMVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-5-18-8-6-7-11-22(18)20(24)15(3)28-21(25)16-9-10-19-17(13-16)12-14(2)23(19)29(4,26)27/h9-10,13-15,18H,5-8,11-12H2,1-4H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).