4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C18H24N2O5S — CID 3244810

IUPAC4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H24N2O5S/c1-13-6-9-19(10-7-13)26(24,25)15-2-3-16-14(12-15)8-11-20(16)17(21)4-5-18(22)23/h2-3,12-13H,4-11H2,1H3,(H,22,23)
InChIKeyYISCRAJPHFGUSO-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.86
Rot. Bonds5

About 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 3244810) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID3244810
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H24N2O5S/c1-13-6-9-19(10-7-13)26(24,25)15-2-3-16-14(12-15)8-11-20(16)17(21)4-5-18(22)23/h2-3,12-13H,4-11H2,1H3,(H,22,23)
InChIKeyYISCRAJPHFGUSO-UHFFFAOYSA-N
XLogP1.86
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic 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 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 3244810) is 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is YISCRAJPHFGUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-6-9-19(10-7-13)26(24,25)15-2-3-16-14(12-15)8-11-20(16)17(21)4-5-18(22)23/h2-3,12-13H,4-11H2,1H3,(H,22,23).
What are the key properties of 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 380.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3244810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).