5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione

C27H22ClFN4O3 — CID 66488342

About 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione

5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (PubChem CID 66488342) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• PubChem CID: 66488342
• Molecular Formula: C27H22ClFN4O3
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.14
• IUPAC Name: 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• SMILES: CN(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C27H22ClFN4O3/c1-31(2)20-10-5-17(6-11-20)24-14-22(16-3-8-19(29)9-4-16)30-33(24)25(34)15-32-23-12-7-18(28)13-21(23)26(35)27(32)36/h3-13,24H,14-15H2,1-2H3
• InChIKey: LYMUOCYEPAKDEF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 73.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The IUPAC name of 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (CID 66488342) is 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

What is the SMILES notation for 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The canonical SMILES for 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is CN(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The InChIKey is LYMUOCYEPAKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c1-31(2)20-10-5-17(6-11-20)24-14-22(16-3-8-19(29)9-4-16)30-33(24)25(34)15-32-23-12-7-18(28)13-21(23)26(35)27(32)36/h3-13,24H,14-15H2,1-2H3.

What are the key properties of 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione has a molecular weight of 504.95 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 66488342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).