1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid

C13H15NO2S — CID 117174139

IUPAC1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid
SMILESCC(C)n1c(CS)cc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15NO2S/c1-8(2)14-9(7-17)6-11-10(13(15)16)4-3-5-12(11)14/h3-6,8,17H,7H2,1-2H3,(H,15,16)
InChIKeyPNRPCWYEXDZWEZ-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.35
Rot. Bonds3

About 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid

1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid (PubChem CID 117174139) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid
PubChem CID117174139
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid
SMILESCC(C)n1c(CS)cc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15NO2S/c1-8(2)14-9(7-17)6-11-10(13(15)16)4-3-5-12(11)14/h3-6,8,17H,7H2,1-2H3,(H,15,16)
InChIKeyPNRPCWYEXDZWEZ-UHFFFAOYSA-N
XLogP3.35
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-propan-2-ylindol-2-yl)methanethiol
CID 117174071
3-(4-methyl-1-propan-2-ylindol-2-yl)propanoic acid
CID 117120379
3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194534
1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
CID 117173514
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
1-ethyl-2-(pyrrolidin-1-ylmethyl)indole-4-carboxylic acid
CID 117174090
2-(aminomethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 117184356
2-(4-methyl-1-propan-2-ylindol-2-yl)acetaldehyde
CID 117194359
1-propan-2-yl-2-(propan-2-yloxymethyl)indol-4-ol
CID 117174039
2-[(2-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117173539
2-methyl-1-(4-methyl-1-propan-2-ylindol-2-yl)propan-2-ol
CID 117120348
2-(4-bromo-1-propan-2-ylindol-2-yl)acetaldehyde
CID 117194499

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid (CID 117174139) is 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid is CC(C)n1c(CS)cc2c(C(=O)O)cccc21.
What is the InChIKey of 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid?
The InChIKey is PNRPCWYEXDZWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)14-9(7-17)6-11-10(13(15)16)4-3-5-12(11)14/h3-6,8,17H,7H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid?
1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid is sourced from PubChem (CID 117174139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).