7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one

C20H20N2O2 — CID 71177769

IUPAC7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one
SMILESCCCCOc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1
InChIInChI=1S/C20H20N2O2/c1-2-3-9-24-15-7-8-17-14(10-15)11-18(22-17)16-6-4-5-13-12-21-20(23)19(13)16/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)
InChIKeyFGBKZASHXUZXES-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.26
Rot. Bonds5

About 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one

7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 71177769) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one
PubChem CID71177769
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one
SMILESCCCCOc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1
InChIInChI=1S/C20H20N2O2/c1-2-3-9-24-15-7-8-17-14(10-15)11-18(22-17)16-6-4-5-13-12-21-20(23)19(13)16/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)
InChIKeyFGBKZASHXUZXES-UHFFFAOYSA-N
XLogP4.26
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 16666861
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859
5-propoxy-2,3-dihydroisoindol-1-one
CID 158874479
7-(5-amino-1H-indol-2-yl)-5-[(dimethylamino)methyl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68809673
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
methanesulfonic acid;3-[5-[2-[2-methoxyethyl(methyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10299900
4-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 91018820
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550
5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
CID 68825097
7-[5-[(2-hydroxyethylamino)methyl]-1H-indol-2-yl]-4-methyl-2,3-dihydroisoindol-1-one;hydrochloride
CID 46215362
[5-methoxy-7-[5-[[2-methoxyethyl(methyl)amino]methyl]-1H-indol-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate
CID 87470369

Frequently Asked Questions

What is the IUPAC name of 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one (CID 71177769) is 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one is CCCCOc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1.
What is the InChIKey of 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is FGBKZASHXUZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-9-24-15-7-8-17-14(10-15)11-18(22-17)16-6-4-5-13-12-21-20(23)19(13)16/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23).
What are the key properties of 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one?
7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-butoxy-1H-indol-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 71177769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).