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

C18H26N2O2 — CID 176651518

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
SMILESCC(C)[C@@H](C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C18H26N2O2/c1-12(2)13(3)18(21)22-16-8-6-7-15-17(16)14(11-19-15)9-10-20(4)5/h6-8,11-13,19H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyDHVNLAUPJTWXGP-CYBMUJFWSA-N
MW302.42 g/mol
LogP3.47
Rot. Bonds6

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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate (PubChem CID 176651518) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
PubChem CID176651518
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
SMILESCC(C)[C@@H](C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIInChI=1S/C18H26N2O2/c1-12(2)13(3)18(21)22-16-8-6-7-15-17(16)14(11-19-15)9-10-20(4)5/h6-8,11-13,19H,9-10H2,1-5H3/t13-/m1/s1
InChIKeyDHVNLAUPJTWXGP-CYBMUJFWSA-N
XLogP3.47
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651519
N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl 2-aminoacetate
CID 176589084

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate (CID 176651518) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate is CC(C)[C@@H](C)C(=O)Oc1cccc2[nH]cc(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate?
The InChIKey is DHVNLAUPJTWXGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)13(3)18(21)22-16-8-6-7-15-17(16)14(11-19-15)9-10-20(4)5/h6-8,11-13,19H,9-10H2,1-5H3/t13-/m1/s1.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate has a molecular weight of 302.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate is sourced from PubChem (CID 176651518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).