3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid

C16H20N2O3S — CID 19936656

IUPAC3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid
SMILESCON1CCC(Sc2cn(C)c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C16H20N2O3S/c1-17-10-15(22-12-5-7-18(21-2)8-6-12)13-9-11(16(19)20)3-4-14(13)17/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyRBGLCYIXKSRWGC-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.99
Rot. Bonds4

About 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid

3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid (PubChem CID 19936656) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid
PubChem CID19936656
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid
SMILESCON1CCC(Sc2cn(C)c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C16H20N2O3S/c1-17-10-15(22-12-5-7-18(21-2)8-6-12)13-9-11(16(19)20)3-4-14(13)17/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyRBGLCYIXKSRWGC-UHFFFAOYSA-N
XLogP2.99
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid (CID 19936656) is 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid is CON1CCC(Sc2cn(C)c3ccc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid?
The InChIKey is RBGLCYIXKSRWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17-10-15(22-12-5-7-18(21-2)8-6-12)13-9-11(16(19)20)3-4-14(13)17/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid?
3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypiperidin-4-yl)sulfanyl-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 19936656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).