4-methylsulfanyl-1H-indole-3-carboxylic acid

C10H9NO2S — CID 83916577

IUPAC4-methylsulfanyl-1H-indole-3-carboxylic acid
SMILESCSc1cccc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C10H9NO2S/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyYCLFGNYHIPSOEQ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.59
Rot. Bonds2

About 4-methylsulfanyl-1H-indole-3-carboxylic acid

4-methylsulfanyl-1H-indole-3-carboxylic acid (PubChem CID 83916577) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-methylsulfanyl-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-1H-indole-3-carboxylic acid
PubChem CID83916577
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-methylsulfanyl-1H-indole-3-carboxylic acid
SMILESCSc1cccc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C10H9NO2S/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyYCLFGNYHIPSOEQ-UHFFFAOYSA-N
XLogP2.59
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1H-indol-3-yl-(2-methylsulfanylphenyl)methanone
CID 79214624
3-amino-1H-indole-4-carboxylic acid
CID 83481883
2-(4-fluoro-1H-indole-3-carbonyl)benzoic acid
CID 82782160
4-(2-phenylethyl)-1H-indole-3-carboxylic acid
CID 174560063
4-oxo-1,5-dihydropyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 53412873
4-ethyl-3-methylsulfanyl-1H-indole
CID 57002365
5-(2-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 53223292
4-bromo-3-methylsulfanyl-1H-indole
CID 152778535
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane
CID 144996582
methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate
CID 58820274
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1H-indole-3-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-1H-indole-3-carboxylic acid (CID 83916577) is 4-methylsulfanyl-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-1H-indole-3-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-1H-indole-3-carboxylic acid is CSc1cccc2[nH]cc(C(=O)O)c12.
What is the InChIKey of 4-methylsulfanyl-1H-indole-3-carboxylic acid?
The InChIKey is YCLFGNYHIPSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13).
What are the key properties of 4-methylsulfanyl-1H-indole-3-carboxylic acid?
4-methylsulfanyl-1H-indole-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1H-indole-3-carboxylic acid is sourced from PubChem (CID 83916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).