[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C23H24N2O5S — CID 2462632

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H24N2O5S/c1-16-9-10-17(13-22(16)31(28,29)25-11-5-2-6-12-25)23(27)30-15-21(26)19-14-24-20-8-4-3-7-18(19)20/h3-4,7-10,13-14,24H,2,5-6,11-12,15H2,1H3
InChIKeyBHMSRWLACOLRFN-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.69
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2462632) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2462632
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H24N2O5S/c1-16-9-10-17(13-22(16)31(28,29)25-11-5-2-6-12-25)23(27)30-15-21(26)19-14-24-20-8-4-3-7-18(19)20/h3-4,7-10,13-14,24H,2,5-6,11-12,15H2,1H3
InChIKeyBHMSRWLACOLRFN-UHFFFAOYSA-N
XLogP3.69
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2462632) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BHMSRWLACOLRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16-9-10-17(13-22(16)31(28,29)25-11-5-2-6-12-25)23(27)30-15-21(26)19-14-24-20-8-4-3-7-18(19)20/h3-4,7-10,13-14,24H,2,5-6,11-12,15H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 440.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2462632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).