2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one

C34H28FN7O — CID 170672857

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one (PubChem CID 170672857) has the molecular formula C34H28FN7O and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one
• PubChem CID: 170672857
• Molecular Formula: C34H28FN7O
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/c5cccc(F)c5)cccc4C3=O)cccc12
• InChI: InChI=1S/C34H28FN7O/c1-20-17-37-34(38-30-15-21(2)41(3)40-30)39-31(20)27-18-36-32-25(27)10-6-12-29(32)42-19-28-23(8-5-11-26(28)33(42)43)14-13-22-7-4-9-24(35)16-22/h4-18,36H,19H2,1-3H3,(H,37,38,39,40)/b14-13+
• InChIKey: GIWMOAIAIZUHBG-BUHFOSPRSA-N
• XLogP: 7.19
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one?

The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one (CID 170672857) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/c5cccc(F)c5)cccc4C3=O)cccc12.

What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one?

The InChIKey is GIWMOAIAIZUHBG-BUHFOSPRSA-N. The full InChI is InChI=1S/C34H28FN7O/c1-20-17-37-34(38-30-15-21(2)41(3)40-30)39-31(20)27-18-36-32-25(27)10-6-12-29(32)42-19-28-23(8-5-11-26(28)33(42)43)14-13-22-7-4-9-24(35)16-22/h4-18,36H,19H2,1-3H3,(H,37,38,39,40)/b14-13+.

What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one?

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one has a molecular weight of 569.64 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170672857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).