(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one

C25H28N2O5 — CID 6445502

IUPAC(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCC1(c2ccccc2)C(=O)N(CN2CCCCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2O.C4H4O4/c1-21(17-10-4-2-5-11-17)18-12-6-7-13-19(18)23(20(21)24)16-22-14-8-3-9-15-22;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVJJPMBLTEUZRLG-WLHGVMLRSA-N
MW436.51 g/mol
LogP3.49
Rot. Bonds5

About (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one

(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 6445502) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one
PubChem CID6445502
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCC1(c2ccccc2)C(=O)N(CN2CCCCC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N2O.C4H4O4/c1-21(17-10-4-2-5-11-17)18-12-6-7-13-19(18)23(20(21)24)16-22-14-8-3-9-15-22;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVJJPMBLTEUZRLG-WLHGVMLRSA-N
XLogP3.49
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one (CID 6445502) is (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one is CC1(c2ccccc2)C(=O)N(CN2CCCCC2)c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one?
The InChIKey is VJJPMBLTEUZRLG-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N2O.C4H4O4/c1-21(17-10-4-2-5-11-17)18-12-6-7-13-19(18)23(20(21)24)16-22-14-8-3-9-15-22;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one?
(E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-methyl-3-phenyl-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 6445502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).