[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate

C22H29N3O3 — CID 176589062

IUPAC[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
SMILESCC(C)N1C=CCC(C(=O)OCOc2cccc3[nH]cc(CCN(C)C)c23)=C1
InChIInChI=1S/C22H29N3O3/c1-16(2)25-11-6-7-18(14-25)22(26)28-15-27-20-9-5-8-19-21(20)17(13-23-19)10-12-24(3)4/h5-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-4H3
InChIKeyVRTCDFRQDOYIIK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.66
Rot. Bonds8

About [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate (PubChem CID 176589062) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
PubChem CID176589062
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
SMILESCC(C)N1C=CCC(C(=O)OCOc2cccc3[nH]cc(CCN(C)C)c23)=C1
InChIInChI=1S/C22H29N3O3/c1-16(2)25-11-6-7-18(14-25)22(26)28-15-27-20-9-5-8-19-21(20)17(13-23-19)10-12-24(3)4/h5-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-4H3
InChIKeyVRTCDFRQDOYIIK-UHFFFAOYSA-N
XLogP3.66
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate 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

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl N-[2-(azetidin-1-yl)ethyl]carbamate
CID 167477048
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[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-(dimethylamino)ethyl]indol-1-yl]methoxy-[(1-propan-2-yl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
CID 166467780
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
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
[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
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate (CID 176589062) is [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate is CC(C)N1C=CCC(C(=O)OCOc2cccc3[nH]cc(CCN(C)C)c23)=C1.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate?
The InChIKey is VRTCDFRQDOYIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(2)25-11-6-7-18(14-25)22(26)28-15-27-20-9-5-8-19-21(20)17(13-23-19)10-12-24(3)4/h5-6,8-9,11,13-14,16,23H,7,10,12,15H2,1-4H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate?
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 176589062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).