2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate

C24H28N2O8S2 — CID 91003072

IUPAC2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
SMILESC=C(O)C(=O)O.CN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C21H24N2O5S2.C3H4O3/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18;1-2(4)3(5)6/h3-9,14-16H,10-13H2,1-2H3;4H,1H2,(H,5,6)
InChIKeyDGXVSBQXDVKVCG-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.17
Rot. Bonds6

About 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate

2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate (PubChem CID 91003072) has the molecular formula C24H28N2O8S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
PubChem CID91003072
Molecular FormulaC24H28N2O8S2
Molecular Weight536.63 g/mol
Exact Mass536.13
IUPAC Name2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
SMILESC=C(O)C(=O)O.CN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C21H24N2O5S2.C3H4O3/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18;1-2(4)3(5)6/h3-9,14-16H,10-13H2,1-2H3;4H,1H2,(H,5,6)
InChIKeyDGXVSBQXDVKVCG-UHFFFAOYSA-N
XLogP3.17
TPSA143.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The IUPAC name of 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate (CID 91003072) is 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate.
What is the SMILES notation for 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The canonical SMILES for 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate is C=C(O)C(=O)O.CN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The InChIKey is DGXVSBQXDVKVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2.C3H4O3/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18;1-2(4)3(5)6/h3-9,14-16H,10-13H2,1-2H3;4H,1H2,(H,5,6).
What are the key properties of 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate has a molecular weight of 536.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate is sourced from PubChem (CID 91003072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).