(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H21N5O5 — CID 108723776

IUPAC(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4c[nH]c5ccccc45)C3c3ccccn3)[nH]c2cc1OC
InChIInChI=1S/C27H21N5O5/c1-36-20-11-18-19(12-21(20)37-2)31-27(30-18)32-23(17-9-5-6-10-28-17)22(25(34)26(32)35)24(33)15-13-29-16-8-4-3-7-14(15)16/h3-13,23,29,33H,1-2H3,(H,30,31)/b24-22+
InChIKeyVWWPECHWVUKKDH-ZNTNEXAZSA-N
MW495.50 g/mol
LogP4.08
Rot. Bonds5

About (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723776) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108723776
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC Name(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4c[nH]c5ccccc45)C3c3ccccn3)[nH]c2cc1OC
InChIInChI=1S/C27H21N5O5/c1-36-20-11-18-19(12-21(20)37-2)31-27(30-18)32-23(17-9-5-6-10-28-17)22(25(34)26(32)35)24(33)15-13-29-16-8-4-3-7-14(15)16/h3-13,23,29,33H,1-2H3,(H,30,31)/b24-22+
InChIKeyVWWPECHWVUKKDH-ZNTNEXAZSA-N
XLogP4.08
TPSA133.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723782
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723831
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723816
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723778
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723853
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723808
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723825
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590560
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590194
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590630
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724981
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108657439

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723776) is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4c[nH]c5ccccc45)C3c3ccccn3)[nH]c2cc1OC.
What is the InChIKey of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is VWWPECHWVUKKDH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21N5O5/c1-36-20-11-18-19(12-21(20)37-2)31-27(30-18)32-23(17-9-5-6-10-28-17)22(25(34)26(32)35)24(33)15-13-29-16-8-4-3-7-14(15)16/h3-13,23,29,33H,1-2H3,(H,30,31)/b24-22+.
What are the key properties of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 495.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).