[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate

C20H26N2O5S — CID 2997910

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-14(2)11-22(16-7-8-28(25,26)13-16)19(23)12-27-20(24)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3
InChIKeyDKYTXVAXDNERNK-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.93
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 2997910) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID2997910
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-14(2)11-22(16-7-8-28(25,26)13-16)19(23)12-27-20(24)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3
InChIKeyDKYTXVAXDNERNK-UHFFFAOYSA-N
XLogP1.93
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 2997910) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is DKYTXVAXDNERNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(2)11-22(16-7-8-28(25,26)13-16)19(23)12-27-20(24)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 406.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 2997910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).