[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate

C15H19IN2O2 — CID 162478106

IUPAC[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate
SMILESCCC(=O)Oc1cccc2[nH]c(I)c(CCN(C)C)c12
InChIInChI=1S/C15H19IN2O2/c1-4-13(19)20-12-7-5-6-11-14(12)10(15(16)17-11)8-9-18(2)3/h5-7,17H,4,8-9H2,1-3H3
InChIKeyGWYMRGMTYZDCEB-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.19
Rot. Bonds5

About [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate

[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate (PubChem CID 162478106) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate
PubChem CID162478106
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate
SMILESCCC(=O)Oc1cccc2[nH]c(I)c(CCN(C)C)c12
InChIInChI=1S/C15H19IN2O2/c1-4-13(19)20-12-7-5-6-11-14(12)10(15(16)17-11)8-9-18(2)3/h5-7,17H,4,8-9H2,1-3H3
InChIKeyGWYMRGMTYZDCEB-UHFFFAOYSA-N
XLogP3.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
CID 162478154
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate
CID 174774680
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 167375820
3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
CID 166008129
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate (CID 162478106) is [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate is CCC(=O)Oc1cccc2[nH]c(I)c(CCN(C)C)c12.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate?
The InChIKey is GWYMRGMTYZDCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-4-13(19)20-12-7-5-6-11-14(12)10(15(16)17-11)8-9-18(2)3/h5-7,17H,4,8-9H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate?
[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate has a molecular weight of 386.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate is sourced from PubChem (CID 162478106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).