3-(1H-indol-3-yl)-2-oxopropanoate

C11H8NO3- — CID 5460337

IUPAC3-(1H-indol-3-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1
InChIKeyRSTKLPZEZYGQPY-UHFFFAOYSA-M
MW202.19 g/mol
LogP0.03
Rot. Bonds3

About 3-(1H-indol-3-yl)-2-oxopropanoate

3-(1H-indol-3-yl)-2-oxopropanoate (PubChem CID 5460337) has the molecular formula C11H8NO3- and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-oxopropanoate.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-oxopropanoate
PubChem CID5460337
Molecular FormulaC11H8NO3-
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC Name3-(1H-indol-3-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1
InChIKeyRSTKLPZEZYGQPY-UHFFFAOYSA-M
XLogP0.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-oxopropanoate?
The IUPAC name of 3-(1H-indol-3-yl)-2-oxopropanoate (CID 5460337) is 3-(1H-indol-3-yl)-2-oxopropanoate.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-oxopropanoate?
The canonical SMILES for 3-(1H-indol-3-yl)-2-oxopropanoate is O=C([O-])C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-2-oxopropanoate?
The InChIKey is RSTKLPZEZYGQPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1.
What are the key properties of 3-(1H-indol-3-yl)-2-oxopropanoate?
3-(1H-indol-3-yl)-2-oxopropanoate has a molecular weight of 202.19 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-oxopropanoate is sourced from PubChem (CID 5460337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).