[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H30N2O7S2 — CID 55472598

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S2/c1-4-5-9-22(18-8-10-32(28,29)14-18)20(24)13-30-21(25)16-6-7-19-17(12-16)11-15(2)23(19)31(3,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3
InChIKeyBOODAXPGHPBTEJ-UHFFFAOYSA-N
MW486.61 g/mol
LogP1.37
Rot. Bonds8

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55472598) has the molecular formula C21H30N2O7S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55472598
Molecular FormulaC21H30N2O7S2
Molecular Weight486.61 g/mol
Exact Mass486.15
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S2/c1-4-5-9-22(18-8-10-32(28,29)14-18)20(24)13-30-21(25)16-6-7-19-17(12-16)11-15(2)23(19)31(3,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3
InChIKeyBOODAXPGHPBTEJ-UHFFFAOYSA-N
XLogP1.37
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55422976
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
CID 43044491
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55472598) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CCCCN(C(=O)COC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is BOODAXPGHPBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S2/c1-4-5-9-22(18-8-10-32(28,29)14-18)20(24)13-30-21(25)16-6-7-19-17(12-16)11-15(2)23(19)31(3,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55472598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).