(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'}

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

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Related Compounds

1-benzyl-3-(imidazol-1-ylmethyl)indole
CID 10062599
3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride
CID 157075101
2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
CID 54338032
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
CID 23456707
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
CID 10578211
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-naphthalen-1-ylpyrrole-2,5-dione
CID 155534982
methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate
CID 10853996
N-[1-(1-ethylindol-3-yl)propan-2-yl]-2-(imidazol-1-ylmethyl)benzamide
CID 46957121
3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide
CID 23456684
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
2-(3-imidazol-1-ylpropyl)-5-[2-(3-imidazol-1-ylpropyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 17296157
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

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).