11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one

C25H33N3O2 — CID 156583065

IUPAC11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C/c1ccc(CCCCCCCCCC(C)=O)[nH]1
InChIInChI=1S/C25H33N3O2/c1-19(29)11-8-6-4-3-5-7-9-12-20-14-15-21(27-20)17-24-25(30-2)18-23(28-24)22-13-10-16-26-22/h10,13-18,26-27H,3-9,11-12H2,1-2H3/b24-17+
InChIKeyJSQLPELKARDQCA-JJIBRWJFSA-N
MW407.56 g/mol
LogP5.97
Rot. Bonds13

About 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one

11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one (PubChem CID 156583065) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one.

Molecular Properties

Compound Name11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one
PubChem CID156583065
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C/c1ccc(CCCCCCCCCC(C)=O)[nH]1
InChIInChI=1S/C25H33N3O2/c1-19(29)11-8-6-4-3-5-7-9-12-20-14-15-21(27-20)17-24-25(30-2)18-23(28-24)22-13-10-16-26-22/h10,13-18,26-27H,3-9,11-12H2,1-2H3/b24-17+
InChIKeyJSQLPELKARDQCA-JJIBRWJFSA-N
XLogP5.97
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Bipyrrole, 4-methoxy-5-((5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl)-
CID 135408511
Metacycloprodigiosin
CID 135475665
Butyl-meta-cycloheptylprodiginine
CID 135515502
Undecylprodigiosin
CID 135515151
Prodigiosine
CID 135455579
(2Z)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135410849
Heptyl Prodigiosin
CID 136016524
Prodigiosin hydrochloride
CID 136179593
Butylcycloheptylprodiginine hydrochloride
CID 135539743
(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135936217
(2Z)-2-[(5-Butyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136025828
(2Z)-2-[(5-heptyl-3-octyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136025833

Frequently Asked Questions

What is the IUPAC name of 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one?
The IUPAC name of 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one (CID 156583065) is 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one.
What is the SMILES notation for 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one?
The canonical SMILES for 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one is COC1=CC(c2ccc[nH]2)=N/C1=C/c1ccc(CCCCCCCCCC(C)=O)[nH]1.
What is the InChIKey of 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one?
The InChIKey is JSQLPELKARDQCA-JJIBRWJFSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19(29)11-8-6-4-3-5-7-9-12-20-14-15-21(27-20)17-24-25(30-2)18-23(28-24)22-13-10-16-26-22/h10,13-18,26-27H,3-9,11-12H2,1-2H3/b24-17+.
What are the key properties of 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one?
11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one has a molecular weight of 407.56 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]undecan-2-one is sourced from PubChem (CID 156583065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).