1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid

C12H13NO2S — CID 117180439

IUPAC1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
SMILESCSCc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C12H13NO2S/c1-13-10(7-16-2)5-8-3-4-9(12(14)15)6-11(8)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyMAXCCRGXCPRIFO-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.74
Rot. Bonds3

About 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid

1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid (PubChem CID 117180439) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
PubChem CID117180439
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
SMILESCSCc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C12H13NO2S/c1-13-10(7-16-2)5-8-3-4-9(12(14)15)6-11(8)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyMAXCCRGXCPRIFO-UHFFFAOYSA-N
XLogP2.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid
CID 83919001
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
CID 117176930
1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117180923
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid (CID 117180439) is 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid is CSCc1cc2ccc(C(=O)O)cc2n1C.
What is the InChIKey of 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid?
The InChIKey is MAXCCRGXCPRIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-13-10(7-16-2)5-8-3-4-9(12(14)15)6-11(8)13/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid?
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117180439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).