2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide

C18H23IN2O3 — CID 6447070

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
SMILESC[N+]1(CCOC(=O)/C=C/c2c[nH]c3ccccc23)CCOCC1.[I-]
InChIInChI=1S/C18H22N2O3.HI/c1-20(8-11-22-12-9-20)10-13-23-18(21)7-6-15-14-19-17-5-3-2-4-16(15)17;/h2-7,14H,8-13H2,1H3;1H
InChIKeyJXMMSAYMEJARJO-UHFFFAOYSA-N
MW442.30 g/mol
LogP-0.79
Rot. Bonds5

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide

2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide (PubChem CID 6447070) has the molecular formula C18H23IN2O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
PubChem CID6447070
Molecular FormulaC18H23IN2O3
Molecular Weight442.30 g/mol
Exact Mass442.08
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
SMILESC[N+]1(CCOC(=O)/C=C/c2c[nH]c3ccccc23)CCOCC1.[I-]
InChIInChI=1S/C18H22N2O3.HI/c1-20(8-11-22-12-9-20)10-13-23-18(21)7-6-15-14-19-17-5-3-2-4-16(15)17;/h2-7,14H,8-13H2,1H3;1H
InChIKeyJXMMSAYMEJARJO-UHFFFAOYSA-N
XLogP-0.79
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 162466294
(E)-3-(1H-indol-3-yl)prop-2-enethioamide
CID 119088775
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide (CID 6447070) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide is C[N+]1(CCOC(=O)/C=C/c2c[nH]c3ccccc23)CCOCC1.[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide?
The InChIKey is JXMMSAYMEJARJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.HI/c1-20(8-11-22-12-9-20)10-13-23-18(21)7-6-15-14-19-17-5-3-2-4-16(15)17;/h2-7,14H,8-13H2,1H3;1H.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide has a molecular weight of 442.30 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide is sourced from PubChem (CID 6447070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).