[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate

C18H26N2O2 — CID 177196034

IUPAC[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate
SMILESCCNCCc1c[nH]c2cccc(OC(=O)CC(C)(C)C)c12
InChIInChI=1S/C18H26N2O2/c1-5-19-10-9-13-12-20-14-7-6-8-15(17(13)14)22-16(21)11-18(2,3)4/h6-8,12,19-20H,5,9-11H2,1-4H3
InChIKeyMGSRUJHGSGBQTE-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.66
Rot. Bonds6

About [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate

[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate (PubChem CID 177196034) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate
PubChem CID177196034
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate
SMILESCCNCCc1c[nH]c2cccc(OC(=O)CC(C)(C)C)c12
InChIInChI=1S/C18H26N2O2/c1-5-19-10-9-13-12-20-14-7-6-8-15(17(13)14)22-16(21)11-18(2,3)4/h6-8,12,19-20H,5,9-11H2,1-4H3
InChIKeyMGSRUJHGSGBQTE-UHFFFAOYSA-N
XLogP3.66
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
CID 90793163
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] piperidin-4-yl carbonate
CID 167476998
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294

Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate?
The IUPAC name of [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate (CID 177196034) is [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate is CCNCCc1c[nH]c2cccc(OC(=O)CC(C)(C)C)c12.
What is the InChIKey of [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate?
The InChIKey is MGSRUJHGSGBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-19-10-9-13-12-20-14-7-6-8-15(17(13)14)22-16(21)11-18(2,3)4/h6-8,12,19-20H,5,9-11H2,1-4H3.
What are the key properties of [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate?
[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate has a molecular weight of 302.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 177196034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).