(3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

C28H21F2N5O3 — CID 58567714

About (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

(3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 58567714) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
• PubChem CID: 58567714
• Molecular Formula: C28H21F2N5O3
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.16
• IUPAC Name: (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
• SMILES: O=C1Nc2cc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ncc[nH]1
• InChI: InChI=1S/C28H21F2N5O3/c29-22-8-6-18(11-23(22)30)15-35-16-31-14-21(28(35)38)25(36)4-2-1-3-17-5-7-19-20(13-26-32-9-10-33-26)27(37)34-24(19)12-17/h1,3,5-14,16H,2,4,15H2,(H,32,33)(H,34,37)/b3-1+,20-13-
• InChIKey: SOWICGVCOWGQML-OMBJXBPSSA-N
• XLogP: 4.46
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?

The IUPAC name of (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (CID 58567714) is (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one.

What is the SMILES notation for (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?

The canonical SMILES for (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2cc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ncc[nH]1.

What is the InChIKey of (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?

The InChIKey is SOWICGVCOWGQML-OMBJXBPSSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c29-22-8-6-18(11-23(22)30)15-35-16-31-14-21(28(35)38)25(36)4-2-1-3-17-5-7-19-20(13-26-32-9-10-33-26)27(37)34-24(19)12-17/h1,3,5-14,16H,2,4,15H2,(H,32,33)(H,34,37)/b3-1+,20-13-.

What are the key properties of (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?

(3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 513.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 58567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).