5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one

C29H34N2O3 — CID 132524620

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C29H34N2O3/c1-19(2)8-7-9-20(3)12-13-23-27(34-4)16-24-25(28(23)32)18-31(29(24)33)15-14-21-17-30-26-11-6-5-10-22(21)26/h5-6,8,10-12,16-17,30,32H,7,9,13-15,18H2,1-4H3/b20-12+
InChIKeyKBDZJFMUKPGBBP-UDWIEESQSA-N
MW458.60 g/mol
LogP6.32
Rot. Bonds9

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 132524620) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one
PubChem CID132524620
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C29H34N2O3/c1-19(2)8-7-9-20(3)12-13-23-27(34-4)16-24-25(28(23)32)18-31(29(24)33)15-14-21-17-30-26-11-6-5-10-22(21)26/h5-6,8,10-12,16-17,30,32H,7,9,13-15,18H2,1-4H3/b20-12+
InChIKeyKBDZJFMUKPGBBP-UDWIEESQSA-N
XLogP6.32
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one (CID 132524620) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one is COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1c[nH]c3ccccc13)C2=O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is KBDZJFMUKPGBBP-UDWIEESQSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19(2)8-7-9-20(3)12-13-23-27(34-4)16-24-25(28(23)32)18-31(29(24)33)15-14-21-17-30-26-11-6-5-10-22(21)26/h5-6,8,10-12,16-17,30,32H,7,9,13-15,18H2,1-4H3/b20-12+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one?
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 458.60 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 132524620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).