(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol

C19H24N2O5 — CID 46905307

IUPAC(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol
SMILESO=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIInChI=1S/C15H20N2O.C4H4O4/c18-13-3-4-15-14(9-13)12(10-17-15)2-1-11-5-7-16-8-6-11;5-3(6)1-2-4(7)8/h3-4,9-11,16-18H,1-2,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGFALBLFYNPKAAO-WLHGVMLRSA-N
MW360.41 g/mol
LogP2.52
Rot. Bonds5

About (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol

(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol (PubChem CID 46905307) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol
PubChem CID46905307
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol
SMILESO=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIInChI=1S/C15H20N2O.C4H4O4/c18-13-3-4-15-14(9-13)12(10-17-15)2-1-11-5-7-16-8-6-11;5-3(6)1-2-4(7)8/h3-4,9-11,16-18H,1-2,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGFALBLFYNPKAAO-WLHGVMLRSA-N
XLogP2.52
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol (CID 46905307) is (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol is O=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol?
The InChIKey is GFALBLFYNPKAAO-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H20N2O.C4H4O4/c18-13-3-4-15-14(9-13)12(10-17-15)2-1-11-5-7-16-8-6-11;5-3(6)1-2-4(7)8/h3-4,9-11,16-18H,1-2,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol?
(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol has a molecular weight of 360.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol is sourced from PubChem (CID 46905307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).