5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

C25H30N4O2 — CID 68825189

IUPAC5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c(c1O)CNC2=O
InChIInChI=1S/C25H30N4O2/c1-28(2)15-18-11-19(23-20(24(18)30)13-26-25(23)31)22-12-17-10-16(6-7-21(17)27-22)14-29-8-4-3-5-9-29/h6-7,10-12,27,30H,3-5,8-9,13-15H2,1-2H3,(H,26,31)
InChIKeySLITWAYEQXPSKB-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.83
Rot. Bonds5

About 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one

5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 68825189) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID68825189
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c(c1O)CNC2=O
InChIInChI=1S/C25H30N4O2/c1-28(2)15-18-11-19(23-20(24(18)30)13-26-25(23)31)22-12-17-10-16(6-7-21(17)27-22)14-29-8-4-3-5-9-29/h6-7,10-12,27,30H,3-5,8-9,13-15H2,1-2H3,(H,26,31)
InChIKeySLITWAYEQXPSKB-UHFFFAOYSA-N
XLogP3.83
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
CID 68825097
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
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
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
CID 87471219
5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192
4-chloro-5-ethyl-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydro-1H-isoindol-1-ol
CID 174551690
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
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
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
CID 68808865

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 68825189) is 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is CN(C)Cc1cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c(c1O)CNC2=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is SLITWAYEQXPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-28(2)15-18-11-19(23-20(24(18)30)13-26-25(23)31)22-12-17-10-16(6-7-21(17)27-22)14-29-8-4-3-5-9-29/h6-7,10-12,27,30H,3-5,8-9,13-15H2,1-2H3,(H,26,31).
What are the key properties of 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68825189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).