(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole

C25H28N2O4 — CID 46905305

IUPAC(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C21H24N2.C4H4O4/c1-2-6-19(7-3-1)23-16-18(20-8-4-5-9-21(20)23)11-10-17-12-14-22-15-13-17;5-3(6)1-2-4(7)8/h1-9,16-17,22H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHFSOOUWWUZJQOW-WLHGVMLRSA-N
MW420.51 g/mol
LogP4.27
Rot. Bonds6

About (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole

(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole (PubChem CID 46905305) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole
PubChem CID46905305
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C21H24N2.C4H4O4/c1-2-6-19(7-3-1)23-16-18(20-8-4-5-9-21(20)23)11-10-17-12-14-22-15-13-17;5-3(6)1-2-4(7)8/h1-9,16-17,22H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHFSOOUWWUZJQOW-WLHGVMLRSA-N
XLogP4.27
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
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;1-phenyl-3-(2-piperidin-4-ylethyl)indole?
The IUPAC name of (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole (CID 46905305) is (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole is O=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole?
The InChIKey is HFSOOUWWUZJQOW-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N2.C4H4O4/c1-2-6-19(7-3-1)23-16-18(20-8-4-5-9-21(20)23)11-10-17-12-14-22-15-13-17;5-3(6)1-2-4(7)8/h1-9,16-17,22H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole?
(E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole has a molecular weight of 420.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenyl-3-(2-piperidin-4-ylethyl)indole is sourced from PubChem (CID 46905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).