[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate

C19H29N3O2 — CID 176651508

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
SMILES[2H]C([2H])(C(C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C19H29N3O2/c1-14(9-11-21(2)3)19(23)24-17-8-6-7-16-18(17)15(13-20-16)10-12-22(4)5/h6-8,13-14,20H,9-12H2,1-5H3/i9D2,11D2
InChIKeyASUXCPZRHKEBGB-ZXVMGSATSA-N
MW335.48 g/mol
LogP2.77
Rot. Bonds8

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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate (PubChem CID 176651508) has the molecular formula C19H29N3O2 and a molecular weight of 335.48 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
PubChem CID176651508
Molecular FormulaC19H29N3O2
Molecular Weight335.48 g/mol
Exact Mass335.25
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
SMILES[2H]C([2H])(C(C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12)C([2H])([2H])N(C)C
InChIInChI=1S/C19H29N3O2/c1-14(9-11-21(2)3)19(23)24-17-8-6-7-16-18(17)15(13-20-16)10-12-22(4)5/h6-8,13-14,20H,9-12H2,1-5H3/i9D2,11D2
InChIKeyASUXCPZRHKEBGB-ZXVMGSATSA-N
XLogP2.77
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651519
[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 176651471
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate (CID 176651508) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate is [2H]C([2H])(C(C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12)C([2H])([2H])N(C)C.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate?
The InChIKey is ASUXCPZRHKEBGB-ZXVMGSATSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(9-11-21(2)3)19(23)24-17-8-6-7-16-18(17)15(13-20-16)10-12-22(4)5/h6-8,13-14,20H,9-12H2,1-5H3/i9D2,11D2.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate has a molecular weight of 335.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 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] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate is sourced from PubChem (CID 176651508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).