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

C20H21N5O3 — CID 54282752

IUPAC8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]c(NCC4CCCO4)nc3c21
InChIInChI=1S/C20H21N5O3/c1-27-16-6-7-21-15(16)9-12-17-13(23-19(12)26)4-5-14-18(17)25-20(24-14)22-10-11-3-2-8-28-11/h4-7,9,11,21H,2-3,8,10H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyRRYLNNMHWPLMNC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.98
Rot. Bonds5

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

8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (PubChem CID 54282752) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.

Molecular Properties

Compound Name8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
PubChem CID54282752
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]c(NCC4CCCO4)nc3c21
InChIInChI=1S/C20H21N5O3/c1-27-16-6-7-21-15(16)9-12-17-13(23-19(12)26)4-5-14-18(17)25-20(24-14)22-10-11-3-2-8-28-11/h4-7,9,11,21H,2-3,8,10H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyRRYLNNMHWPLMNC-UHFFFAOYSA-N
XLogP2.98
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The IUPAC name of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (CID 54282752) is 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.
What is the SMILES notation for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The canonical SMILES for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is COc1cc[nH]c1C=C1C(=O)Nc2ccc3[nH]c(NCC4CCCO4)nc3c21.
What is the InChIKey of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The InChIKey is RRYLNNMHWPLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-16-6-7-21-15(16)9-12-17-13(23-19(12)26)4-5-14-18(17)25-20(24-14)22-10-11-3-2-8-28-11/h4-7,9,11,21H,2-3,8,10H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one has a molecular weight of 379.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-(oxolan-2-ylmethylamino)-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is sourced from PubChem (CID 54282752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).