1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid

C16H20N2O4S — CID 122070303

IUPAC1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCCC(C(=O)O)C2)c2ccccc2n1C
InChIInChI=1S/C16H20N2O4S/c1-11-15(13-7-3-4-8-14(13)17(11)2)23(21,22)18-9-5-6-12(10-18)16(19)20/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyUTBXQMYSHRVEDF-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.97
Rot. Bonds3

About 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid

1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122070303) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122070303
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCCC(C(=O)O)C2)c2ccccc2n1C
InChIInChI=1S/C16H20N2O4S/c1-11-15(13-7-3-4-8-14(13)17(11)2)23(21,22)18-9-5-6-12(10-18)16(19)20/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyUTBXQMYSHRVEDF-UHFFFAOYSA-N
XLogP1.97
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
(3R)-1-[4-[(1,2-dimethylindol-3-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952713
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3R)-1-(2-methylpyrazol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 104709718
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid
CID 4290756
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120605790
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
(3R)-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
CID 124696894

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid (CID 122070303) is 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid is Cc1c(S(=O)(=O)N2CCCC(C(=O)O)C2)c2ccccc2n1C.
What is the InChIKey of 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is UTBXQMYSHRVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-15(13-7-3-4-8-14(13)17(11)2)23(21,22)18-9-5-6-12(10-18)16(19)20/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid?
1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122070303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).