(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione

C27H24N4O6 — CID 23456724

IUPAC(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2)c2ccccc21
InChIInChI=1S/C23H20N4O2.C4H4O4/c28-22-19-7-1-2-8-20(19)23(29)27(22)12-5-11-26-15-17(14-25-13-10-24-16-25)18-6-3-4-9-21(18)26;5-3(6)1-2-4(7)8/h1-4,6-10,13,15-16H,5,11-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYBECDFADTXWKRW-WLHGVMLRSA-N
MW500.51 g/mol
LogP3.28
Rot. Bonds8

About (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione

(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 23456724) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
PubChem CID23456724
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2)c2ccccc21
InChIInChI=1S/C23H20N4O2.C4H4O4/c28-22-19-7-1-2-8-20(19)23(29)27(22)12-5-11-26-15-17(14-25-13-10-24-16-25)18-6-3-4-9-21(18)26;5-3(6)1-2-4(7)8/h1-4,6-10,13,15-16H,5,11-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYBECDFADTXWKRW-WLHGVMLRSA-N
XLogP3.28
TPSA134.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione (CID 23456724) is (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(=O)N1CCCn1cc(Cn2ccnc2)c2ccccc21.
What is the InChIKey of (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is YBECDFADTXWKRW-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H20N4O2.C4H4O4/c28-22-19-7-1-2-8-20(19)23(29)27(22)12-5-11-26-15-17(14-25-13-10-24-16-25)18-6-3-4-9-21(18)26;5-3(6)1-2-4(7)8/h1-4,6-10,13,15-16H,5,11-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione?
(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 500.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 23456724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).