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

C25H29N3O4S — CID 87470892

IUPAC[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O
InChIInChI=1S/C25H29N3O4S/c1-16(2)33(30,31)32-23-9-7-19(24-20(23)14-26-25(24)29)22-13-18-12-17(6-8-21(18)27-22)15-28-10-4-3-5-11-28/h6-9,12-13,16,27H,3-5,10-11,14-15H2,1-2H3,(H,26,29)
InChIKeyGAWKCENBWVLOEH-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.18
Rot. Bonds6

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

[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate (PubChem CID 87470892) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate.

Molecular Properties

Compound Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
PubChem CID87470892
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O
InChIInChI=1S/C25H29N3O4S/c1-16(2)33(30,31)32-23-9-7-19(24-20(23)14-26-25(24)29)22-13-18-12-17(6-8-21(18)27-22)15-28-10-4-3-5-11-28/h6-9,12-13,16,27H,3-5,10-11,14-15H2,1-2H3,(H,26,29)
InChIKeyGAWKCENBWVLOEH-UHFFFAOYSA-N
XLogP4.18
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] chloromethanesulfonate
CID 87471219
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628273
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
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]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
CID 68825097
5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786
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
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-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394

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] propane-2-sulfonate?
The IUPAC name of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate (CID 87470892) is [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate.
What is the SMILES notation for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate?
The canonical SMILES for [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1ccc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O.
What is the InChIKey of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate?
The InChIKey is GAWKCENBWVLOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16(2)33(30,31)32-23-9-7-19(24-20(23)14-26-25(24)29)22-13-18-12-17(6-8-21(18)27-22)15-28-10-4-3-5-11-28/h6-9,12-13,16,27H,3-5,10-11,14-15H2,1-2H3,(H,26,29).
What are the key properties of [1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate?
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate has a molecular weight of 467.59 g/mol, XLogP of 4.18, 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] propane-2-sulfonate is sourced from PubChem (CID 87470892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).