3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C25H32N2O4 — CID 6434225

IUPAC3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCC1(c2ccccc2)CN(CCC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-4-21(18-11-6-5-7-12-18)17-23(16-10-15-22(2)3)20-14-9-8-13-19(20)21;5-3(6)1-2-4(7)8/h5-9,11-14H,4,10,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySMJYGGIHEVIBQU-BTJKTKAUSA-N
MW424.54 g/mol
LogP1.11
Rot. Bonds8

About 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434225) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434225
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCC1(c2ccccc2)CN(CCC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-4-21(18-11-6-5-7-12-18)17-23(16-10-15-22(2)3)20-14-9-8-13-19(20)21;5-3(6)1-2-4(7)8/h5-9,11-14H,4,10,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySMJYGGIHEVIBQU-BTJKTKAUSA-N
XLogP1.11
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.11
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 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434225) is 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CCC1(c2ccccc2)CN(CCC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is SMJYGGIHEVIBQU-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H28N2.C4H4O4/c1-4-21(18-11-6-5-7-12-18)17-23(16-10-15-22(2)3)20-14-9-8-13-19(20)21;5-3(6)1-2-4(7)8/h5-9,11-14H,4,10,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 424.54 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-3-phenyl-2H-indol-1-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).