2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid

C19H15NO2S — CID 102391338

IUPAC2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid
SMILESCn1cc(C(C(=O)O)c2cc3ccccc3s2)c2ccccc21
InChIInChI=1S/C19H15NO2S/c1-20-11-14(13-7-3-4-8-15(13)20)18(19(21)22)17-10-12-6-2-5-9-16(12)23-17/h2-11,18H,1H3,(H,21,22)
InChIKeyFXOCGPNZESSNLU-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.61
Rot. Bonds3

About 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid

2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid (PubChem CID 102391338) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid
PubChem CID102391338
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid
SMILESCn1cc(C(C(=O)O)c2cc3ccccc3s2)c2ccccc21
InChIInChI=1S/C19H15NO2S/c1-20-11-14(13-7-3-4-8-15(13)20)18(19(21)22)17-10-12-6-2-5-9-16(12)23-17/h2-11,18H,1H3,(H,21,22)
InChIKeyFXOCGPNZESSNLU-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid (CID 102391338) is 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid is Cn1cc(C(C(=O)O)c2cc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid?
The InChIKey is FXOCGPNZESSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-20-11-14(13-7-3-4-8-15(13)20)18(19(21)22)17-10-12-6-2-5-9-16(12)23-17/h2-11,18H,1H3,(H,21,22).
What are the key properties of 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid?
2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid has a molecular weight of 321.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-2-(1-methylindol-3-yl)acetic acid is sourced from PubChem (CID 102391338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).