2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one

C26H31N3O2 — CID 176854861

IUPAC2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3CCCCN3Cc4ccccc4C3=O)c2c1
InChIInChI=1S/C26H31N3O2/c1-31-22-10-11-25-24(16-22)20(17-27-25)15-21-8-6-14-28(21)12-4-5-13-29-18-19-7-2-3-9-23(19)26(29)30/h2-3,7,9-11,16-17,21,27H,4-6,8,12-15,18H2,1H3/t21-/m1/s1
InChIKeyFZMMXKKVXNWUSA-OAQYLSRUSA-N
MW417.55 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one

2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one (PubChem CID 176854861) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
PubChem CID176854861
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3CCCCN3Cc4ccccc4C3=O)c2c1
InChIInChI=1S/C26H31N3O2/c1-31-22-10-11-25-24(16-22)20(17-27-25)15-21-8-6-14-28(21)12-4-5-13-29-18-19-7-2-3-9-23(19)26(29)30/h2-3,7,9-11,16-17,21,27H,4-6,8,12-15,18H2,1H3/t21-/m1/s1
InChIKeyFZMMXKKVXNWUSA-OAQYLSRUSA-N
XLogP4.62
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
CID 177026422
2-[3-[(2R)-2-[(5-methylsulfanyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]propyl]-3H-isoindol-1-one
CID 176854684
formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde
CID 177026595
2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
CID 22875366
CID 177026586
CID 177026586
5-methoxy-3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 177026458
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one (CID 176854861) is 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one is COc1ccc2[nH]cc(C[C@H]3CCCN3CCCCN3Cc4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one?
The InChIKey is FZMMXKKVXNWUSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-31-22-10-11-25-24(16-22)20(17-27-25)15-21-8-6-14-28(21)12-4-5-13-29-18-19-7-2-3-9-23(19)26(29)30/h2-3,7,9-11,16-17,21,27H,4-6,8,12-15,18H2,1H3/t21-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one?
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one has a molecular weight of 417.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 176854861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).