(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole

C26H32N2O4 — CID 6434219

IUPAC(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole
SMILESCC1(c2ccccc2)CN(CC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H28N2.C4H4O4/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGKTNLEANYZRZLO-WLHGVMLRSA-N
MW436.55 g/mol
LogP1.26
Rot. Bonds6

About (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole

(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole (PubChem CID 6434219) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole.

Molecular Properties

Compound Name(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole
PubChem CID6434219
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole
SMILESCC1(c2ccccc2)CN(CC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H28N2.C4H4O4/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGKTNLEANYZRZLO-WLHGVMLRSA-N
XLogP1.26
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.26
H-Bond Donors ≤ 52
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)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole?
The IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole (CID 6434219) is (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole.
What is the SMILES notation for (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole?
The canonical SMILES for (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole is CC1(c2ccccc2)CN(CC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole?
The InChIKey is GKTNLEANYZRZLO-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H28N2.C4H4O4/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole?
(E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole has a molecular weight of 436.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole is sourced from PubChem (CID 6434219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).