2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid

C20H17NO2S — CID 25106331

IUPAC2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid
SMILESCCc1cc2cc(-n3cc(CC(=O)O)c4ccccc43)ccc2s1
InChIInChI=1S/C20H17NO2S/c1-2-16-10-13-9-15(7-8-19(13)24-16)21-12-14(11-20(22)23)17-5-3-4-6-18(17)21/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyZORFPDFPRJZWHA-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.03
Rot. Bonds4

About 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid

2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid (PubChem CID 25106331) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid
PubChem CID25106331
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid
SMILESCCc1cc2cc(-n3cc(CC(=O)O)c4ccccc43)ccc2s1
InChIInChI=1S/C20H17NO2S/c1-2-16-10-13-9-15(7-8-19(13)24-16)21-12-14(11-20(22)23)17-5-3-4-6-18(17)21/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyZORFPDFPRJZWHA-UHFFFAOYSA-N
XLogP5.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid (CID 25106331) is 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid is CCc1cc2cc(-n3cc(CC(=O)O)c4ccccc43)ccc2s1.
What is the InChIKey of 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid?
The InChIKey is ZORFPDFPRJZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-2-16-10-13-9-15(7-8-19(13)24-16)21-12-14(11-20(22)23)17-5-3-4-6-18(17)21/h3-10,12H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid?
2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid has a molecular weight of 335.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-1-benzothiophen-5-yl)indol-3-yl]acetic acid is sourced from PubChem (CID 25106331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).