[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate

C30H50N2O2 — CID 163393164

IUPAC[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12
InChIInChI=1S/C30H50N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(33)34-28-19-17-18-27-30(28)26(23-31-27)21-22-32(24(2)3)25(4)5/h17-19,23-25,31H,6-16,20-22H2,1-5H3
InChIKeyGHSVBBDMKMCVJQ-UHFFFAOYSA-N
MW470.74 g/mol
LogP8.44
Rot. Bonds18

About [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate

[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate (PubChem CID 163393164) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate.

Molecular Properties

Compound Name[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
PubChem CID163393164
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Name[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12
InChIInChI=1S/C30H50N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(33)34-28-19-17-18-27-30(28)26(23-31-27)21-22-32(24(2)3)25(4)5/h17-19,23-25,31H,6-16,20-22H2,1-5H3
InChIKeyGHSVBBDMKMCVJQ-UHFFFAOYSA-N
XLogP8.44
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.44
H-Bond Donors ≤ 51
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-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
CID 162510635
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;ethane
CID 163393162
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;hydrochloride
CID 24802096
[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
N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24801934

Frequently Asked Questions

What is the IUPAC name of [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate?
The IUPAC name of [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate (CID 163393164) is [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate.
What is the SMILES notation for [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate?
The canonical SMILES for [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12.
What is the InChIKey of [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate?
The InChIKey is GHSVBBDMKMCVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-29(33)34-28-19-17-18-27-30(28)26(23-31-27)21-22-32(24(2)3)25(4)5/h17-19,23-25,31H,6-16,20-22H2,1-5H3.
What are the key properties of [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate?
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate has a molecular weight of 470.74 g/mol, XLogP of 8.44, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate is sourced from PubChem (CID 163393164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).