methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate

C15H11NO3S — CID 22591996

IUPACmethyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
SMILESCOC(=O)C(=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C15H11NO3S/c1-19-15(18)14(17)11-9-16(13-7-4-8-20-13)12-6-3-2-5-10(11)12/h2-9H,1H3
InChIKeyKJUDQRZTXDNLIB-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate

methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate (PubChem CID 22591996) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
PubChem CID22591996
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
SMILESCOC(=O)C(=O)c1cn(-c2cccs2)c2ccccc12
InChIInChI=1S/C15H11NO3S/c1-19-15(18)14(17)11-9-16(13-7-4-8-20-13)12-6-3-2-5-10(11)12/h2-9H,1H3
InChIKeyKJUDQRZTXDNLIB-UHFFFAOYSA-N
XLogP3.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate?
The IUPAC name of methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate (CID 22591996) is methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate?
The canonical SMILES for methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate is COC(=O)C(=O)c1cn(-c2cccs2)c2ccccc12.
What is the InChIKey of methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate?
The InChIKey is KJUDQRZTXDNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-15(18)14(17)11-9-16(13-7-4-8-20-13)12-6-3-2-5-10(11)12/h2-9H,1H3.
What are the key properties of methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate?
methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate has a molecular weight of 285.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate is sourced from PubChem (CID 22591996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).