2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione

C34H28N6O4 — CID 135156663

About 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione

2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione (PubChem CID 135156663) has the molecular formula C34H28N6O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione
• PubChem CID: 135156663
• Molecular Formula: C34H28N6O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione
• SMILES: CN(CCOc1ccc(-n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C34H28N6O4/c1-38(40-33(41)28-4-2-3-5-29(28)34(40)42)18-19-44-26-10-8-25(9-11-26)39-21-30(32(36-39)22-14-16-35-17-15-22)24-6-12-27-23(20-24)7-13-31(27)37-43/h2-6,8-12,14-17,20-21,43H,7,13,18-19H2,1H3/b37-31+
• InChIKey: FWLCIYVNAJZBPN-USLOJTSYSA-N
• XLogP: 5.25
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione (CID 135156663) is 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione is CN(CCOc1ccc(-n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)cc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione?

The InChIKey is FWLCIYVNAJZBPN-USLOJTSYSA-N. The full InChI is InChI=1S/C34H28N6O4/c1-38(40-33(41)28-4-2-3-5-29(28)34(40)42)18-19-44-26-10-8-25(9-11-26)39-21-30(32(36-39)22-14-16-35-17-15-22)24-6-12-27-23(20-24)7-13-31(27)37-43/h2-6,8-12,14-17,20-21,43H,7,13,18-19H2,1H3/b37-31+.

What are the key properties of 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione?

2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione has a molecular weight of 584.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]phenoxy]ethyl-methylamino]isoindole-1,3-dione is sourced from PubChem (CID 135156663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).