[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

C14H18N2O2 — CID 164780401

IUPAC[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
SMILES[2H]C(c1c[nH]c2cccc(OC(C)=O)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3/i7D,8D2
InChIKeyRTLRUOSYLFOFHV-XMIJWEOISA-N
MW249.33 g/mol
LogP2.20
Rot. Bonds4

About [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate

[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate (PubChem CID 164780401) has the molecular formula C14H18N2O2 and a molecular weight of 249.33 g/mol. Its IUPAC name is [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
PubChem CID164780401
Molecular FormulaC14H18N2O2
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
SMILES[2H]C(c1c[nH]c2cccc(OC(C)=O)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3/i7D,8D2
InChIKeyRTLRUOSYLFOFHV-XMIJWEOISA-N
XLogP2.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[1,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780395
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651519
methane;1,1,2,2-tetradeuterio-2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 163558839
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
CID 168744315
[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-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904
[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
CID 177084987
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
CID 170646986

Frequently Asked Questions

What is the IUPAC name of [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate?
The IUPAC name of [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate (CID 164780401) is [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate.
What is the SMILES notation for [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate?
The canonical SMILES for [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate is [2H]C(c1c[nH]c2cccc(OC(C)=O)c12)C([2H])([2H])N(C)C.
What is the InChIKey of [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate?
The InChIKey is RTLRUOSYLFOFHV-XMIJWEOISA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(17)18-13-6-4-5-12-14(13)11(9-15-12)7-8-16(2)3/h4-6,9,15H,7-8H2,1-3H3/i7D,8D2.
What are the key properties of [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate?
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate has a molecular weight of 249.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate is sourced from PubChem (CID 164780401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).