2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione

C23H25N3O3 — CID 14566705

IUPAC2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C23H25N3O3/c1-29-17-8-9-21-20(14-17)16(15-25-21)10-12-24-11-4-5-13-26-22(27)18-6-2-3-7-19(18)23(26)28/h2-3,6-9,14-15,24-25H,4-5,10-13H2,1H3
InChIKeyYBRCEMKCJTVSBU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.38
Rot. Bonds9

About 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione

2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione (PubChem CID 14566705) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione
PubChem CID14566705
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C23H25N3O3/c1-29-17-8-9-21-20(14-17)16(15-25-21)10-12-24-11-4-5-13-26-22(27)18-6-2-3-7-19(18)23(26)28/h2-3,6-9,14-15,24-25H,4-5,10-13H2,1H3
InChIKeyYBRCEMKCJTVSBU-UHFFFAOYSA-N
XLogP3.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione (CID 14566705) is 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione is COc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione?
The InChIKey is YBRCEMKCJTVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-17-8-9-21-20(14-17)16(15-25-21)10-12-24-11-4-5-13-26-22(27)18-6-2-3-7-19(18)23(26)28/h2-3,6-9,14-15,24-25H,4-5,10-13H2,1H3.
What are the key properties of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione?
2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 14566705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).