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

C23H21N5O3 — CID 15523666

IUPAC(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1ccc(CNc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C\c2[nH]ccc2OC)cc1
InChIInChI=1S/C23H21N5O3/c1-30-14-5-3-13(4-6-14)12-25-23-27-17-8-7-16-20(21(17)28-23)15(22(29)26-16)11-18-19(31-2)9-10-24-18/h3-11,24H,12H2,1-2H3,(H,26,29)(H2,25,27,28)/b15-11-
InChIKeyDSBVKQZCCLKRID-PTNGSMBKSA-N
MW415.45 g/mol
LogP4.01
Rot. Bonds6

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

(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (PubChem CID 15523666) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.

Molecular Properties

Compound Name(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
PubChem CID15523666
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
SMILESCOc1ccc(CNc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C\c2[nH]ccc2OC)cc1
InChIInChI=1S/C23H21N5O3/c1-30-14-5-3-13(4-6-14)12-25-23-27-17-8-7-16-20(21(17)28-23)15(22(29)26-16)11-18-19(31-2)9-10-24-18/h3-11,24H,12H2,1-2H3,(H,26,29)(H2,25,27,28)/b15-11-
InChIKeyDSBVKQZCCLKRID-PTNGSMBKSA-N
XLogP4.01
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The IUPAC name of (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one (CID 15523666) is (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one.
What is the SMILES notation for (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The canonical SMILES for (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is COc1ccc(CNc2nc3c4c(ccc3[nH]2)NC(=O)/C4=C\c2[nH]ccc2OC)cc1.
What is the InChIKey of (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
The InChIKey is DSBVKQZCCLKRID-PTNGSMBKSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-30-14-5-3-13(4-6-14)12-25-23-27-17-8-7-16-20(21(17)28-23)15(22(29)26-16)11-18-19(31-2)9-10-24-18/h3-11,24H,12H2,1-2H3,(H,26,29)(H2,25,27,28)/b15-11-.
What are the key properties of (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one?
(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one has a molecular weight of 415.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one is sourced from PubChem (CID 15523666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).