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

C17H20N2O5S — CID 2997858

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S/c20-16(19-13-7-8-25(22,23)11-13)10-24-17(21)6-5-12-9-18-15-4-2-1-3-14(12)15/h1-4,9,13,18H,5-8,10-11H2,(H,19,20)
InChIKeyDBSIDKMQRGUMDX-UHFFFAOYSA-N
MW364.42 g/mol
LogP0.95
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 2997858) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID2997858
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S/c20-16(19-13-7-8-25(22,23)11-13)10-24-17(21)6-5-12-9-18-15-4-2-1-3-14(12)15/h1-4,9,13,18H,5-8,10-11H2,(H,19,20)
InChIKeyDBSIDKMQRGUMDX-UHFFFAOYSA-N
XLogP0.95
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 2997858) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is DBSIDKMQRGUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-16(19-13-7-8-25(22,23)11-13)10-24-17(21)6-5-12-9-18-15-4-2-1-3-14(12)15/h1-4,9,13,18H,5-8,10-11H2,(H,19,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 364.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2997858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).