8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one

C15H12N4O2 — CID 54185167

IUPAC8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]cnc3c21
InChIInChI=1S/C15H12N4O2/c1-21-12-4-5-16-11(12)6-8-13-9(19-15(8)20)2-3-10-14(13)18-7-17-10/h2-7,16H,1H3,(H,17,18)(H,19,20)
InChIKeyPEPBZVVSLBAQFM-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.39
Rot. Bonds2

About 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one

8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (PubChem CID 54185167) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.

Molecular Properties

Compound Name8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
PubChem CID54185167
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]cnc3c21
InChIInChI=1S/C15H12N4O2/c1-21-12-4-5-16-11(12)6-8-13-9(19-15(8)20)2-3-10-14(13)18-7-17-10/h2-7,16H,1H3,(H,17,18)(H,19,20)
InChIKeyPEPBZVVSLBAQFM-UHFFFAOYSA-N
XLogP2.39
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The IUPAC name of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (CID 54185167) is 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.
What is the SMILES notation for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The canonical SMILES for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is COc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]cnc3c21.
What is the InChIKey of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The InChIKey is PEPBZVVSLBAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-21-12-4-5-16-11(12)6-8-13-9(19-15(8)20)2-3-10-14(13)18-7-17-10/h2-7,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one has a molecular weight of 280.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is sourced from PubChem (CID 54185167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).