2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid

C16H15NO2S — CID 29267362

IUPAC2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccs2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H15NO2S/c1-10-11(2)17(9-13-4-3-7-20-13)15-6-5-12(16(18)19)8-14(10)15/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYANFSNZCHWOPRJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.07
Rot. Bonds3

About 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid

2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid (PubChem CID 29267362) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
PubChem CID29267362
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccs2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H15NO2S/c1-10-11(2)17(9-13-4-3-7-20-13)15-6-5-12(16(18)19)8-14(10)15/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYANFSNZCHWOPRJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
CID 65162686
1-(2-thiophen-2-ylethyl)indole-5-carboxylic acid
CID 63775889
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid (CID 29267362) is 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid is Cc1c(C)n(Cc2cccs2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid?
The InChIKey is YANFSNZCHWOPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-10-11(2)17(9-13-4-3-7-20-13)15-6-5-12(16(18)19)8-14(10)15/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid?
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-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 2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 29267362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).