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

C23H24ClN3O4S — CID 87471219

IUPAC[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
SMILESO=C1NCc2c(OS(=O)(=O)CCl)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C23H24ClN3O4S/c24-14-32(29,30)31-21-7-5-17(22-18(21)12-25-23(22)28)20-11-16-10-15(4-6-19(16)26-20)13-27-8-2-1-3-9-27/h4-7,10-11,26H,1-3,8-9,12-14H2,(H,25,28)
InChIKeyYZUAGFGXKRJZDO-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.97
Rot. Bonds6

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

[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate (PubChem CID 87471219) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate.

Molecular Properties

Compound Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
PubChem CID87471219
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
SMILESO=C1NCc2c(OS(=O)(=O)CCl)ccc(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c21
InChIInChI=1S/C23H24ClN3O4S/c24-14-32(29,30)31-21-7-5-17(22-18(21)12-25-23(22)28)20-11-16-10-15(4-6-19(16)26-20)13-27-8-2-1-3-9-27/h4-7,10-11,26H,1-3,8-9,12-14H2,(H,25,28)
InChIKeyYZUAGFGXKRJZDO-UHFFFAOYSA-N
XLogP3.97
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] benzenesulfonate
CID 46215192
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
[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]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
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
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-propan-2-yloxy-2,3-dihydroisoindol-1-one
CID 68807898
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628273
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394
5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786

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] chloromethanesulfonate?
The IUPAC name of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate (CID 87471219) is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate.
What is the SMILES notation for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate?
The canonical SMILES for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate is O=C1NCc2c(OS(=O)(=O)CCl)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] chloromethanesulfonate?
The InChIKey is YZUAGFGXKRJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c24-14-32(29,30)31-21-7-5-17(22-18(21)12-25-23(22)28)20-11-16-10-15(4-6-19(16)26-20)13-27-8-2-1-3-9-27/h4-7,10-11,26H,1-3,8-9,12-14H2,(H,25,28).
What are the key properties of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate?
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate has a molecular weight of 473.98 g/mol, XLogP of 3.97, 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] chloromethanesulfonate is sourced from PubChem (CID 87471219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).