2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C30H30N4O3 — CID 108707544

About 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108707544) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
• PubChem CID: 108707544
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
• SMILES: Cc1cc2nc(N3C(=O)C(O)=C(C(=O)CCc4ccccc4)C3c3ccc(N(C)C)cc3)[nH]c2cc1C
• InChI: InChI=1S/C30H30N4O3/c1-18-16-23-24(17-19(18)2)32-30(31-23)34-27(21-11-13-22(14-12-21)33(3)4)26(28(36)29(34)37)25(35)15-10-20-8-6-5-7-9-20/h5-9,11-14,16-17,27,36H,10,15H2,1-4H3,(H,31,32)
• InChIKey: FLEVFQVZCMFQRJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108707544) is 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is Cc1cc2nc(N3C(=O)C(O)=C(C(=O)CCc4ccccc4)C3c3ccc(N(C)C)cc3)[nH]c2cc1C.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?

The InChIKey is FLEVFQVZCMFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-18-16-23-24(17-19(18)2)32-30(31-23)34-27(21-11-13-22(14-12-21)33(3)4)26(28(36)29(34)37)25(35)15-10-20-8-6-5-7-9-20/h5-9,11-14,16-17,27,36H,10,15H2,1-4H3,(H,31,32).

What are the key properties of 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?

2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 494.60 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108707544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).