diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C26H34N2O4 — CID 6434224

IUPACdiethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCN1CC(CC)(c2ccccc2)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H30N2.C4H4O4/c1-4-22(19-12-8-7-9-13-19)18-24(17-16-23(5-2)6-3)21-15-11-10-14-20(21)22;5-3(6)1-2-4(7)8/h7-15H,4-6,16-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKYRQLNHCIYPISQ-WLHGVMLRSA-N
MW438.57 g/mol
LogP1.50
Rot. Bonds9

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

diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434224) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namediethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434224
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namediethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCN1CC(CC)(c2ccccc2)c2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H30N2.C4H4O4/c1-4-22(19-12-8-7-9-13-19)18-24(17-16-23(5-2)6-3)21-15-11-10-14-20(21)22;5-3(6)1-2-4(7)8/h7-15H,4-6,16-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKYRQLNHCIYPISQ-WLHGVMLRSA-N
XLogP1.50
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.50
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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Related Compounds

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166631919
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166635027
(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]
CID 12801642
(Z)-but-2-enedioic acid;1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]
CID 12801595
(Z)-but-2-enedioic acid;1-(4-fluorophenyl)spiro[2H-indole-3,4'-piperidine]
CID 12801636
2-Biphenylamine, N-(4-(1-pyrrolidinyl)butyl)-, oxalate
CID 30589
2-Biphenylamine, N-(2-(diethylamino)ethyl)-, oxalate
CID 30675
1H-Indole, 2,3-dihydro-3-methyl-1-(2-morpholinoethyl)-3-phenyl-, oxalate
CID 37655
1H-Indole, 2,3-dihydro-3-ethyl-3-phenyl-1-(2-piperidinoethyl)-, oxalate (1:1)
CID 37667
5H-Dibenzo(b,e)(1,4)diazepine, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-5-methyl-, maleate
CID 6433326
5H-Dibenzo(b,e)(1,4)diazepine, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, maleate
CID 6433327
Morphananthridine, 5,6-dihydro-5-methyl-11-(3-methylaminopropyl)-, maleate
CID 6433362

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6434224) is diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is CC[NH+](CC)CCN1CC(CC)(c2ccccc2)c2ccccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is KYRQLNHCIYPISQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H30N2.C4H4O4/c1-4-22(19-12-8-7-9-13-19)18-24(17-16-23(5-2)6-3)21-15-11-10-14-20(21)22;5-3(6)1-2-4(7)8/h7-15H,4-6,16-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 438.57 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).