2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide

C17H23IN2O2 — CID 170646986

IUPAC2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)CCc1c[nH]c2cccc(OC(C)=O)c12.[I-]
InChIInChI=1S/C17H23N2O2.HI/c1-5-10-19(3,4)11-9-14-12-18-15-7-6-8-16(17(14)15)21-13(2)20;/h5-8,12,18H,1,9-11H2,2-4H3;1H/q+1;/p-1
InChIKeyUUPPYRAGBSYRBP-UHFFFAOYSA-M
MW414.29 g/mol
LogP-0.10
Rot. Bonds6

About 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide

2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide (PubChem CID 170646986) has the molecular formula C17H23IN2O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide.

Molecular Properties

Compound Name2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
PubChem CID170646986
Molecular FormulaC17H23IN2O2
Molecular Weight414.29 g/mol
Exact Mass414.08
IUPAC Name2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)CCc1c[nH]c2cccc(OC(C)=O)c12.[I-]
InChIInChI=1S/C17H23N2O2.HI/c1-5-10-19(3,4)11-9-14-12-18-15-7-6-8-16(17(14)15)21-13(2)20;/h5-8,12,18H,1,9-11H2,2-4H3;1H/q+1;/p-1
InChIKeyUUPPYRAGBSYRBP-UHFFFAOYSA-M
XLogP-0.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401
[3-[1,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780395
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
CID 169186126
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide?
The IUPAC name of 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide (CID 170646986) is 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide.
What is the SMILES notation for 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide?
The canonical SMILES for 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide is C=CC[N+](C)(C)CCc1c[nH]c2cccc(OC(C)=O)c12.[I-].
What is the InChIKey of 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide?
The InChIKey is UUPPYRAGBSYRBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2O2.HI/c1-5-10-19(3,4)11-9-14-12-18-15-7-6-8-16(17(14)15)21-13(2)20;/h5-8,12,18H,1,9-11H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide?
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide has a molecular weight of 414.29 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide is sourced from PubChem (CID 170646986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).