methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate

C16H13NO3S — CID 651909

IUPACmethyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO3S/c1-20-15(18)10-17-9-12(11-5-2-3-6-13(11)17)16(19)14-7-4-8-21-14/h2-9H,10H2,1H3
InChIKeyIATHJFKFOKZCOK-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate

methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate (PubChem CID 651909) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate
PubChem CID651909
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namemethyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO3S/c1-20-15(18)10-17-9-12(11-5-2-3-6-13(11)17)16(19)14-7-4-8-21-14/h2-9H,10H2,1H3
InChIKeyIATHJFKFOKZCOK-UHFFFAOYSA-N
XLogP3.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate (CID 651909) is methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate is COC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate?
The InChIKey is IATHJFKFOKZCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-15(18)10-17-9-12(11-5-2-3-6-13(11)17)16(19)14-7-4-8-21-14/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate?
methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate has a molecular weight of 299.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetate is sourced from PubChem (CID 651909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).