1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

C15H17FN2O4S — CID 122105977

IUPAC1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3cccc(F)c23)C1
InChIInChI=1S/C15H17FN2O4S/c1-9-5-10(15(19)20)8-18(7-9)23(21,22)13-6-17-12-4-2-3-11(16)14(12)13/h2-4,6,9-10,17H,5,7-8H2,1H3,(H,19,20)
InChIKeyKCWDOZFBPMLZQM-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.04
Rot. Bonds3

About 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105977) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122105977
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3cccc(F)c23)C1
InChIInChI=1S/C15H17FN2O4S/c1-9-5-10(15(19)20)8-18(7-9)23(21,22)13-6-17-12-4-2-3-11(16)14(12)13/h2-4,6,9-10,17H,5,7-8H2,1H3,(H,19,20)
InChIKeyKCWDOZFBPMLZQM-UHFFFAOYSA-N
XLogP2.04
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
CID 122106210
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (CID 122105977) is 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3cccc(F)c23)C1.
What is the InChIKey of 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KCWDOZFBPMLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-9-5-10(15(19)20)8-18(7-9)23(21,22)13-6-17-12-4-2-3-11(16)14(12)13/h2-4,6,9-10,17H,5,7-8H2,1H3,(H,19,20).
What are the key properties of 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).