methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate

C15H21NO2 — CID 113246431

IUPACmethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1Cc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQJHNEXUOXXJDNL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate

methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate (PubChem CID 113246431) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
PubChem CID113246431
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1Cc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyQJHNEXUOXXJDNL-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate 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

methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate
CID 129398957
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518
methyl 2-(4-ethylpiperazin-1-yl)hexanoate
CID 115608216
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate
CID 112698247
methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 6566714

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
The IUPAC name of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate (CID 113246431) is methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate.
What is the SMILES notation for methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
The canonical SMILES for methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate is CCCCC(C(=O)OC)N1Cc2ccccc2C1.
What is the InChIKey of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
The InChIKey is QJHNEXUOXXJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-9-14(15(17)18-2)16-10-12-7-5-6-8-13(12)11-16/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate?
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate has a molecular weight of 247.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate is sourced from PubChem (CID 113246431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).