2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid

C15H15NO2S — CID 80578385

IUPAC2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccsc2)c2ccccc21
InChIInChI=1S/C15H15NO2S/c17-15(18)7-12-9-16(8-11-5-6-19-10-11)14-4-2-1-3-13(12)14/h1-6,10,12H,7-9H2,(H,17,18)
InChIKeyJRCPSJKLKVHPST-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid

2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80578385) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80578385
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccsc2)c2ccccc21
InChIInChI=1S/C15H15NO2S/c17-15(18)7-12-9-16(8-11-5-6-19-10-11)14-4-2-1-3-13(12)14/h1-6,10,12H,7-9H2,(H,17,18)
InChIKeyJRCPSJKLKVHPST-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
3-(Carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 71190516
1-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 174557929
3-(Carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 175257611
1-(4-Fluorophenyl)-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 57367936
2-[1-[2-(Trifluoromethylsulfanyl)ethyl]-2,3-dihydroindol-3-yl]acetic acid
CID 116616833
1-[(2-Methylpropan-2-yl)oxycarbonyl]-3-[(2-methylthiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 20766302
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid
CID 21063791
1-methylspiro[2H-indole-3,4'-thiolane]-2'-carboxylic acid
CID 58171329
2-Methyl-1-(thiophen-2-ylmethyl)-2,3-dihydroindole-3-carboxylic acid
CID 68623791
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-3-yl-3H-indole-2-carboxylic acid
CID 69443228
1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid
CID 70288897

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid (CID 80578385) is 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid is O=C(O)CC1CN(Cc2ccsc2)c2ccccc21.
What is the InChIKey of 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is JRCPSJKLKVHPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)7-12-9-16(8-11-5-6-19-10-11)14-4-2-1-3-13(12)14/h1-6,10,12H,7-9H2,(H,17,18).
What are the key properties of 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid?
2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 273.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80578385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).