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

C16H18N2O5S — CID 3477116

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O5S/c19-15(18-12-5-6-24(21,22)10-12)9-23-16(20)7-11-8-17-14-4-2-1-3-13(11)14/h1-4,8,12,17H,5-7,9-10H2,(H,18,19)
InChIKeyYJPQGPWAFCURSZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.56
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 3477116) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID3477116
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O5S/c19-15(18-12-5-6-24(21,22)10-12)9-23-16(20)7-11-8-17-14-4-2-1-3-13(11)14/h1-4,8,12,17H,5-7,9-10H2,(H,18,19)
InChIKeyYJPQGPWAFCURSZ-UHFFFAOYSA-N
XLogP0.56
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.56
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] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 3477116) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is O=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is YJPQGPWAFCURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-15(18-12-5-6-24(21,22)10-12)9-23-16(20)7-11-8-17-14-4-2-1-3-13(11)14/h1-4,8,12,17H,5-7,9-10H2,(H,18,19).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 350.40 g/mol, XLogP of 0.56, 5 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] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 3477116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).