methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate

C19H13NO3S — CID 22591974

IUPACmethyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(-c2csc3ccccc23)c2ccccc12
InChIInChI=1S/C19H13NO3S/c1-23-19(22)18(21)14-10-20(15-8-4-2-6-12(14)15)16-11-24-17-9-5-3-7-13(16)17/h2-11H,1H3
InChIKeyCDZQGDJNKBBFHZ-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.20
Rot. Bonds3

About methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate

methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate (PubChem CID 22591974) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate
PubChem CID22591974
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Namemethyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(-c2csc3ccccc23)c2ccccc12
InChIInChI=1S/C19H13NO3S/c1-23-19(22)18(21)14-10-20(15-8-4-2-6-12(14)15)16-11-24-17-9-5-3-7-13(16)17/h2-11H,1H3
InChIKeyCDZQGDJNKBBFHZ-UHFFFAOYSA-N
XLogP4.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
CID 22591996
methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
CID 11831748
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
[(E)-[1-oxo-1-(1-thiophen-2-ylindol-3-yl)propan-2-ylidene]amino] acetate
CID 126609674
1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
CID 90092478
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
1-[1-(1,3-thiazol-2-yl)indol-3-yl]ethanone
CID 118447244
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
CID 112616492
methyl 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 86708891
methyl 2-(1-methoxy-2-methyl-4-oxoquinolin-3-yl)-2-oxoacetate
CID 13090171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate (CID 22591974) is methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1cn(-c2csc3ccccc23)c2ccccc12.
What is the InChIKey of methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate?
The InChIKey is CDZQGDJNKBBFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c1-23-19(22)18(21)14-10-20(15-8-4-2-6-12(14)15)16-11-24-17-9-5-3-7-13(16)17/h2-11H,1H3.
What are the key properties of methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate?
methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate has a molecular weight of 335.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 22591974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).