[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate

C28H27N3O4S — CID 46215192

IUPAC[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
SMILESO=C1NCc2c(OS(=O)(=O)c3ccccc3)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C28H27N3O4S/c32-28-27-22(10-12-26(23(27)17-29-28)35-36(33,34)21-7-3-1-4-8-21)25-16-20-15-19(9-11-24(20)30-25)18-31-13-5-2-6-14-31/h1,3-4,7-12,15-16,30H,2,5-6,13-14,17-18H2,(H,29,32)
InChIKeyYGRYMOMEFAYCMO-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.83
Rot. Bonds6

About [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate

[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate (PubChem CID 46215192) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
PubChem CID46215192
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
SMILESO=C1NCc2c(OS(=O)(=O)c3ccccc3)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C28H27N3O4S/c32-28-27-22(10-12-26(23(27)17-29-28)35-36(33,34)21-7-3-1-4-8-21)25-16-20-15-19(9-11-24(20)30-25)18-31-13-5-2-6-14-31/h1,3-4,7-12,15-16,30H,2,5-6,13-14,17-18H2,(H,29,32)
InChIKeyYGRYMOMEFAYCMO-UHFFFAOYSA-N
XLogP4.83
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate with MolForge

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Related Compounds

[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
CID 87471219
[3-oxo-4-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-isoindol-2-yl] benzenesulfonate;hydrochloride
CID 87471409
4-[(E)-5-hydroxypent-3-en-1-ynyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 87587072
4-(5-hydroxypent-3-en-1-ynyl)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 173114284
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
[7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
CID 87471487
5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
CID 68825097
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
CID 68533332
tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628240
tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628252
tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628270

Frequently Asked Questions

What is the IUPAC name of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate?
The IUPAC name of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate (CID 46215192) is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate.
What is the SMILES notation for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate?
The canonical SMILES for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate is O=C1NCc2c(OS(=O)(=O)c3ccccc3)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21.
What is the InChIKey of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate?
The InChIKey is YGRYMOMEFAYCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c32-28-27-22(10-12-26(23(27)17-29-28)35-36(33,34)21-7-3-1-4-8-21)25-16-20-15-19(9-11-24(20)30-25)18-31-13-5-2-6-14-31/h1,3-4,7-12,15-16,30H,2,5-6,13-14,17-18H2,(H,29,32).
What are the key properties of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate?
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate has a molecular weight of 501.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate is sourced from PubChem (CID 46215192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).