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

C27H34N2O4 — CID 6434222

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole
SMILESCC1(c2ccccc2)CN(CCC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24;5-3(6)1-2-4(7)8/h2,4-7,11-14H,3,8-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJPGBILYMGWNLMX-BTJKTKAUSA-N
MW450.58 g/mol
LogP1.65
Rot. Bonds7

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

(Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole (PubChem CID 6434222) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole
PubChem CID6434222
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole
SMILESCC1(c2ccccc2)CN(CCC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24;5-3(6)1-2-4(7)8/h2,4-7,11-14H,3,8-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJPGBILYMGWNLMX-BTJKTKAUSA-N
XLogP1.65
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.65
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 (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole (CID 6434222) is (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole is CC1(c2ccccc2)CN(CCC[NH+]2CCCCC2)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole?
The InChIKey is JPGBILYMGWNLMX-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H30N2.C4H4O4/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24;5-3(6)1-2-4(7)8/h2,4-7,11-14H,3,8-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole?
(Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole has a molecular weight of 450.58 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole is sourced from PubChem (CID 6434222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).