5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid

C16H15NO2S — CID 80731244

IUPAC5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc2c(ccn2Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C16H15NO2S/c1-10-3-4-14-12(7-10)5-6-17(14)9-13-8-15(16(18)19)20-11(13)2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeySWHDRSWELWGUQF-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.07
Rot. Bonds3

About 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 80731244) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80731244
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc2c(ccn2Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C16H15NO2S/c1-10-3-4-14-12(7-10)5-6-17(14)9-13-8-15(16(18)19)20-11(13)2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeySWHDRSWELWGUQF-UHFFFAOYSA-N
XLogP4.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 80731244) is 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1ccc2c(ccn2Cc2cc(C(=O)O)sc2C)c1.
What is the InChIKey of 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is SWHDRSWELWGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-10-3-4-14-12(7-10)5-6-17(14)9-13-8-15(16(18)19)20-11(13)2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methylindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80731244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).