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

C19H15NO2S — CID 25106334

IUPAC2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid
SMILESCc1ccc2sc(-n3cc(CC(=O)O)c4ccccc43)cc2c1
InChIInChI=1S/C19H15NO2S/c1-12-6-7-17-13(8-12)9-18(23-17)20-11-14(10-19(21)22)15-4-2-3-5-16(15)20/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeySUZNNKOCTTWYEU-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.78
Rot. Bonds3

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

2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid (PubChem CID 25106334) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid
PubChem CID25106334
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid
SMILESCc1ccc2sc(-n3cc(CC(=O)O)c4ccccc43)cc2c1
InChIInChI=1S/C19H15NO2S/c1-12-6-7-17-13(8-12)9-18(23-17)20-11-14(10-19(21)22)15-4-2-3-5-16(15)20/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeySUZNNKOCTTWYEU-UHFFFAOYSA-N
XLogP4.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid (CID 25106334) is 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid is Cc1ccc2sc(-n3cc(CC(=O)O)c4ccccc43)cc2c1.
What is the InChIKey of 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid?
The InChIKey is SUZNNKOCTTWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-12-6-7-17-13(8-12)9-18(23-17)20-11-14(10-19(21)22)15-4-2-3-5-16(15)20/h2-9,11H,10H2,1H3,(H,21,22).
What are the key properties of 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid?
2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid has a molecular weight of 321.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1-benzothiophen-2-yl)indol-3-yl]acetic acid is sourced from PubChem (CID 25106334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).