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

C28H36N4O2 — CID 68825097

IUPAC5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
SMILESCCCOc1c(CN(C)C)cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O
InChIInChI=1S/C28H36N4O2/c1-4-12-34-27-21(18-31(2)3)14-22(26-23(27)16-29-28(26)33)25-15-20-13-19(8-9-24(20)30-25)17-32-10-6-5-7-11-32/h8-9,13-15,30H,4-7,10-12,16-18H2,1-3H3,(H,29,33)
InChIKeyOOLBOBHCOKAIJO-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.91
Rot. Bonds8

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

5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one (PubChem CID 68825097) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
PubChem CID68825097
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
SMILESCCCOc1c(CN(C)C)cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O
InChIInChI=1S/C28H36N4O2/c1-4-12-34-27-21(18-31(2)3)14-22(26-23(27)16-29-28(26)33)25-15-20-13-19(8-9-24(20)30-25)17-32-10-6-5-7-11-32/h8-9,13-15,30H,4-7,10-12,16-18H2,1-3H3,(H,29,33)
InChIKeyOOLBOBHCOKAIJO-UHFFFAOYSA-N
XLogP4.91
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one (CID 68825097) is 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one is CCCOc1c(CN(C)C)cc(-c2cc3cc(CN4CCCCC4)ccc3[nH]2)c2c1CNC2=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one?
The InChIKey is OOLBOBHCOKAIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-4-12-34-27-21(18-31(2)3)14-22(26-23(27)16-29-28(26)33)25-15-20-13-19(8-9-24(20)30-25)17-32-10-6-5-7-11-32/h8-9,13-15,30H,4-7,10-12,16-18H2,1-3H3,(H,29,33).
What are the key properties of 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one?
5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one has a molecular weight of 460.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68825097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).