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

C24H30N2O4 — CID 6434223

IUPAC2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCC1(c2ccccc2)CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H26N2.C4H4O4/c1-4-20(17-10-6-5-7-11-17)16-22(15-14-21(2)3)19-13-9-8-12-18(19)20;5-3(6)1-2-4(7)8/h5-13H,4,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDSIRQGIWQDSCKW-BTJKTKAUSA-N
MW410.51 g/mol
LogP0.72
Rot. Bonds7

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

2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434223) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434223
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCC1(c2ccccc2)CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H26N2.C4H4O4/c1-4-20(17-10-6-5-7-11-17)16-22(15-14-21(2)3)19-13-9-8-12-18(19)20;5-3(6)1-2-4(7)8/h5-13H,4,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDSIRQGIWQDSCKW-BTJKTKAUSA-N
XLogP0.72
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.72
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 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434223) is 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CCC1(c2ccccc2)CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is DSIRQGIWQDSCKW-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26N2.C4H4O4/c1-4-20(17-10-6-5-7-11-17)16-22(15-14-21(2)3)19-13-9-8-12-18(19)20;5-3(6)1-2-4(7)8/h5-13H,4,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).