[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol

C21H32N2O3 — CID 167476980

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
SMILESC=CO.CN(C)CCc1c[nH]c2cccc(OC(=O)CCC(C)(C)C)c12
InChIInChI=1S/C19H28N2O2.C2H4O/c1-19(2,3)11-9-17(22)23-16-8-6-7-15-18(16)14(13-20-15)10-12-21(4)5;1-2-3/h6-8,13,20H,9-12H2,1-5H3;2-3H,1H2
InChIKeyHVJFLSYFGDWOIP-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.69
Rot. Bonds6

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol (PubChem CID 167476980) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
PubChem CID167476980
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
SMILESC=CO.CN(C)CCc1c[nH]c2cccc(OC(=O)CCC(C)(C)C)c12
InChIInChI=1S/C19H28N2O2.C2H4O/c1-19(2,3)11-9-17(22)23-16-8-6-7-15-18(16)14(13-20-15)10-12-21(4)5;1-2-3/h6-8,13,20H,9-12H2,1-5H3;2-3H,1H2
InChIKeyHVJFLSYFGDWOIP-UHFFFAOYSA-N
XLogP4.69
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[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
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
CID 167476985

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol (CID 167476980) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol is C=CO.CN(C)CCc1c[nH]c2cccc(OC(=O)CCC(C)(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol?
The InChIKey is HVJFLSYFGDWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H4O/c1-19(2,3)11-9-17(22)23-16-8-6-7-15-18(16)14(13-20-15)10-12-21(4)5;1-2-3/h6-8,13,20H,9-12H2,1-5H3;2-3H,1H2.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol has a molecular weight of 360.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol is sourced from PubChem (CID 167476980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).