(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one

C23H21N5O4 — CID 21253441

IUPAC(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1ccc(Nc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C/c2[nH]ccc2OC)cc1OC
InChIInChI=1S/C23H21N5O4/c1-30-17-8-9-24-16(17)11-13-20-14(26-22(13)29)5-6-15-21(20)28-23(27-15)25-12-4-7-18(31-2)19(10-12)32-3/h4-11,24H,1-3H3,(H,26,29)(H2,25,27,28)/b13-11+
InChIKeyGXJIGNPJIUEELF-ACCUITESSA-N
MW431.45 g/mol
LogP4.15
Rot. Bonds6

About (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one

(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (PubChem CID 21253441) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.

Molecular Properties

Compound Name(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
PubChem CID21253441
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1ccc(Nc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C/c2[nH]ccc2OC)cc1OC
InChIInChI=1S/C23H21N5O4/c1-30-17-8-9-24-16(17)11-13-20-14(26-22(13)29)5-6-15-21(20)28-23(27-15)25-12-4-7-18(31-2)19(10-12)32-3/h4-11,24H,1-3H3,(H,26,29)(H2,25,27,28)/b13-11+
InChIKeyGXJIGNPJIUEELF-ACCUITESSA-N
XLogP4.15
TPSA113.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The IUPAC name of (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (CID 21253441) is (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.
What is the SMILES notation for (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The canonical SMILES for (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is COc1ccc(Nc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C/c2[nH]ccc2OC)cc1OC.
What is the InChIKey of (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The InChIKey is GXJIGNPJIUEELF-ACCUITESSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-30-17-8-9-24-16(17)11-13-20-14(26-22(13)29)5-6-15-21(20)28-23(27-15)25-12-4-7-18(31-2)19(10-12)32-3/h4-11,24H,1-3H3,(H,26,29)(H2,25,27,28)/b13-11+.
What are the key properties of (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one has a molecular weight of 431.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is sourced from PubChem (CID 21253441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).