5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole

C20H25N3O — CID 176947264

IUPAC5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
SMILESCCCCCC1=CC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C
InChIInChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3
InChIKeySZXDNGVQRDTJSD-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.34
Rot. Bonds7

About 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole

5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole (PubChem CID 176947264) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole.

Molecular Properties

Compound Name5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
PubChem CID176947264
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
SMILESCCCCCC1=CC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C
InChIInChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3
InChIKeySZXDNGVQRDTJSD-UHFFFAOYSA-N
XLogP5.34
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole?
The IUPAC name of 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole (CID 176947264) is 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole.
What is the SMILES notation for 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole?
The canonical SMILES for 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole is CCCCCC1=CC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C.
What is the InChIKey of 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole?
The InChIKey is SZXDNGVQRDTJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3.
What are the key properties of 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole?
5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole has a molecular weight of 323.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole is sourced from PubChem (CID 176947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).