7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C24H27N3O3 — CID 44579918

IUPAC7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
InChIInChI=1S/C24H27N3O3/c28-18-7-10-27(11-8-18)9-2-12-30-19-5-6-21-17(13-19)14-22(26-21)20-4-1-3-16-15-25-24(29)23(16)20/h1,3-6,13-14,18,26,28H,2,7-12,15H2,(H,25,29)
InChIKeyXFVLOFSAMRZDHH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.30
Rot. Bonds6

About 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 44579918) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID44579918
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
InChIInChI=1S/C24H27N3O3/c28-18-7-10-27(11-8-18)9-2-12-30-19-5-6-21-17(13-19)14-22(26-21)20-4-1-3-16-15-25-24(29)23(16)20/h1,3-6,13-14,18,26,28H,2,7-12,15H2,(H,25,29)
InChIKeyXFVLOFSAMRZDHH-UHFFFAOYSA-N
XLogP3.30
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 44579918) is 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21.
What is the InChIKey of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is XFVLOFSAMRZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-18-7-10-27(11-8-18)9-2-12-30-19-5-6-21-17(13-19)14-22(26-21)20-4-1-3-16-15-25-24(29)23(16)20/h1,3-6,13-14,18,26,28H,2,7-12,15H2,(H,25,29).
What are the key properties of 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 405.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[3-(4-hydroxypiperidin-1-yl)propoxy]-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 44579918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).