[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate

C16H21N3O2 — CID 176589045

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C3CNC3)c12
InChIInChI=1S/C16H21N3O2/c1-19(2)7-6-11-10-18-13-4-3-5-14(15(11)13)21-16(20)12-8-17-9-12/h3-5,10,12,17-18H,6-9H2,1-2H3
InChIKeyMBELWHMPLQELLX-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds5

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate (PubChem CID 176589045) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
PubChem CID176589045
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C3CNC3)c12
InChIInChI=1S/C16H21N3O2/c1-19(2)7-6-11-10-18-13-4-3-5-14(15(11)13)21-16(20)12-8-17-9-12/h3-5,10,12,17-18H,6-9H2,1-2H3
InChIKeyMBELWHMPLQELLX-UHFFFAOYSA-N
XLogP1.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[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] oxetan-3-yl carbonate
CID 167476958
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate (CID 176589045) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate is CN(C)CCc1c[nH]c2cccc(OC(=O)C3CNC3)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate?
The InChIKey is MBELWHMPLQELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19(2)7-6-11-10-18-13-4-3-5-14(15(11)13)21-16(20)12-8-17-9-12/h3-5,10,12,17-18H,6-9H2,1-2H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.40, 5 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] azetidine-3-carboxylate is sourced from PubChem (CID 176589045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).