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

C27H34N4O2 — CID 68827394

IUPAC5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCOCCCNCc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c1)C(=O)NC2
InChIInChI=1S/C27H34N4O2/c1-33-11-5-8-28-16-20-13-22-17-29-27(32)26(22)23(14-20)25-15-21-12-19(6-7-24(21)30-25)18-31-9-3-2-4-10-31/h6-7,12-15,28,30H,2-5,8-11,16-18H2,1H3,(H,29,32)
InChIKeyIMQYZEXSVLVOOS-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.19
Rot. Bonds9

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

5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 68827394) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID68827394
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
SMILESCOCCCNCc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c1)C(=O)NC2
InChIInChI=1S/C27H34N4O2/c1-33-11-5-8-28-16-20-13-22-17-29-27(32)26(22)23(14-20)25-15-21-12-19(6-7-24(21)30-25)18-31-9-3-2-4-10-31/h6-7,12-15,28,30H,2-5,8-11,16-18H2,1H3,(H,29,32)
InChIKeyIMQYZEXSVLVOOS-UHFFFAOYSA-N
XLogP4.19
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
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
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192
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
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
CID 87471219
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one (CID 68827394) is 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is COCCCNCc1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)c1)C(=O)NC2.
What is the InChIKey of 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is IMQYZEXSVLVOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-33-11-5-8-28-16-20-13-22-17-29-27(32)26(22)23(14-20)25-15-21-12-19(6-7-24(21)30-25)18-31-9-3-2-4-10-31/h6-7,12-15,28,30H,2-5,8-11,16-18H2,1H3,(H,29,32).
What are the key properties of 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one?
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 446.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68827394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).