(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one

C23H21FN2O5 — CID 24887804

IUPAC(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one
SMILESCN(C)CCc1c2n(c3ccc(F)cc13)C(=O)c1ccccc1-2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H17FN2O.C4H4O4/c1-21(2)10-9-14-16-11-12(20)7-8-17(16)22-18(14)13-5-3-4-6-15(13)19(22)23;5-3(6)1-2-4(7)8/h3-8,11H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVMTTUVLHPZKPPA-BTJKTKAUSA-N
MW424.43 g/mol
LogP3.27
Rot. Bonds5

About (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one

(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one (PubChem CID 24887804) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one
PubChem CID24887804
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one
SMILESCN(C)CCc1c2n(c3ccc(F)cc13)C(=O)c1ccccc1-2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H17FN2O.C4H4O4/c1-21(2)10-9-14-16-11-12(20)7-8-17(16)22-18(14)13-5-3-4-6-15(13)19(22)23;5-3(6)1-2-4(7)8/h3-8,11H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVMTTUVLHPZKPPA-BTJKTKAUSA-N
XLogP3.27
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one?
The IUPAC name of (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one (CID 24887804) is (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one?
The canonical SMILES for (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one is CN(C)CCc1c2n(c3ccc(F)cc13)C(=O)c1ccccc1-2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one?
The InChIKey is VMTTUVLHPZKPPA-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H17FN2O.C4H4O4/c1-21(2)10-9-14-16-11-12(20)7-8-17(16)22-18(14)13-5-3-4-6-15(13)19(22)23;5-3(6)1-2-4(7)8/h3-8,11H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one?
(Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one has a molecular weight of 424.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;11-[2-(dimethylamino)ethyl]-2-fluoroisoindolo[2,3-a]indol-6-one is sourced from PubChem (CID 24887804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).