(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one

C22H21N3O — CID 11013324

IUPAC(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIInChI=1S/C22H21N3O/c26-22-18(12-20-8-4-10-23-20)15-25(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-24-21/h1-13,23-24H,14-16H2/b18-12+,19-13+
InChIKeyAYHVDRSESBJBFY-KLCVKJMQSA-N
MW343.43 g/mol
LogP3.89
Rot. Bonds4

About (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one (PubChem CID 11013324) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one
PubChem CID11013324
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one
SMILESO=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIInChI=1S/C22H21N3O/c26-22-18(12-20-8-4-10-23-20)15-25(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-24-21/h1-13,23-24H,14-16H2/b18-12+,19-13+
InChIKeyAYHVDRSESBJBFY-KLCVKJMQSA-N
XLogP3.89
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

(2E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 5929854
5-Benzyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 564587
1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propan-2-one
CID 44399643
1-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydroquinolin-4-one
CID 1473014
7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-1,2,3,5,8,8a-hexahydroindolizine
CID 9798931
4V9C6Fbz7M
CID 9811100
7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-1,2,3,5,6,8a-hexahydroindolizine
CID 9863655
2-phenyl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 16747641
2,6-Bis-(1H-indol-3-ylmethylene)-cyclohexanone
CID 1897839
4-(2-(4-fluorophenyl)-5-(pyrrolidin-2-yl)-1H-pyrrol-3-yl)pyridine
CID 44411046
2-benzyl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 49788559
(E)-N-(4-(1-benzoylpeperidin-4-yl)butyl)-3-(1H-pyrrol-2-yl)acrylamide
CID 51031047

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one (CID 11013324) is (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one is O=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
The InChIKey is AYHVDRSESBJBFY-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H21N3O/c26-22-18(12-20-8-4-10-23-20)15-25(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-24-21/h1-13,23-24H,14-16H2/b18-12+,19-13+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis(1H-pyrrol-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 11013324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).