(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one

C23H19N3O — CID 53330106

IUPAC(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)CNC/C1=C\c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O/c27-23-17(9-15-13-25-21-7-3-1-5-19(15)21)11-24-12-18(23)10-16-14-26-22-8-4-2-6-20(16)22/h1-10,13-14,24-26H,11-12H2/b17-9+,18-10+
InChIKeyMULHBMLXGYLZGG-BEQMOXJMSA-N
MW353.43 g/mol
LogP4.29
Rot. Bonds2

About (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one

(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one (PubChem CID 53330106) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one
PubChem CID53330106
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)CNC/C1=C\c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O/c27-23-17(9-15-13-25-21-7-3-1-5-19(15)21)11-24-12-18(23)10-16-14-26-22-8-4-2-6-20(16)22/h1-10,13-14,24-26H,11-12H2/b17-9+,18-10+
InChIKeyMULHBMLXGYLZGG-BEQMOXJMSA-N
XLogP4.29
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Indoramin
CID 33625
3,3'-Diindolylmethane
CID 3071
Indalpine
CID 44668
3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Serdemetan
CID 11609586
Indoramin hydrochloride
CID 38102
3-Acetylindole
CID 12802
Tryptamide
CID 65768
6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CID 10014426
N-Skatylpiperidine
CID 21454
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864
3-(Indol-3-yl)acrylic acid
CID 6931339

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one (CID 53330106) is (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2c[nH]c3ccccc23)CNC/C1=C\c1c[nH]c2ccccc12.
What is the InChIKey of (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one?
The InChIKey is MULHBMLXGYLZGG-BEQMOXJMSA-N. The full InChI is InChI=1S/C23H19N3O/c27-23-17(9-15-13-25-21-7-3-1-5-19(15)21)11-24-12-18(23)10-16-14-26-22-8-4-2-6-20(16)22/h1-10,13-14,24-26H,11-12H2/b17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one?
(3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one has a molecular weight of 353.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis(1H-indol-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 53330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).