dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H28N2O4 — CID 6434221

IUPACdimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCN1CC(C)(c2ccccc2)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-19(16-9-5-4-6-10-16)15-21(14-13-20(2)3)18-12-8-7-11-17(18)19;5-3(6)1-2-4(7)8/h4-12H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNINMLTRMBSXIRU-BTJKTKAUSA-N
MW396.49 g/mol
LogP0.33
Rot. Bonds6

About dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434221) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434221
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namedimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCN1CC(C)(c2ccccc2)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-19(16-9-5-4-6-10-16)15-21(14-13-20(2)3)18-12-8-7-11-17(18)19;5-3(6)1-2-4(7)8/h4-12H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNINMLTRMBSXIRU-BTJKTKAUSA-N
XLogP0.33
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.33
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 dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434221) is dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCN1CC(C)(c2ccccc2)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is NINMLTRMBSXIRU-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H24N2.C4H4O4/c1-19(16-9-5-4-6-10-16)15-21(14-13-20(2)3)18-12-8-7-11-17(18)19;5-3(6)1-2-4(7)8/h4-12H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 396.49 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).