[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate

C20H28N2O2 — CID 164872831

IUPAC[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate
SMILESCCC(=O)Oc1cc(CC=C(C)C)cc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C20H28N2O2/c1-6-19(23)24-18-12-15(8-7-14(2)3)11-17-20(18)16(13-21-17)9-10-22(4)5/h7,11-13,21H,6,8-10H2,1-5H3
InChIKeyCRYPBIKOJADVNM-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.10
Rot. Bonds7

About [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate

[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate (PubChem CID 164872831) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate
PubChem CID164872831
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate
SMILESCCC(=O)Oc1cc(CC=C(C)C)cc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C20H28N2O2/c1-6-19(23)24-18-12-15(8-7-14(2)3)11-17-20(18)16(13-21-17)9-10-22(4)5/h7,11-13,21H,6,8-10H2,1-5H3
InChIKeyCRYPBIKOJADVNM-UHFFFAOYSA-N
XLogP4.10
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
6-(3-methylbut-2-enyl)-3-[[methyl(propan-2-yl)amino]methyl]-1H-indol-4-ol
CID 164872790
[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
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
N-methyl-N-[2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]ethyl]propan-1-amine
CID 168840392
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
CID 167476953
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate (CID 164872831) is [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate is CCC(=O)Oc1cc(CC=C(C)C)cc2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate?
The InChIKey is CRYPBIKOJADVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-6-19(23)24-18-12-15(8-7-14(2)3)11-17-20(18)16(13-21-17)9-10-22(4)5/h7,11-13,21H,6,8-10H2,1-5H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate?
[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate has a molecular weight of 328.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate is sourced from PubChem (CID 164872831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).