N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C29H27ClF3N5O2 — CID 90954850

About N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 90954850) has the molecular formula C29H27ClF3N5O2 and a molecular weight of 570.02 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 90954850
• Molecular Formula: C29H27ClF3N5O2
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H27ClF3N5O2/c1-37-11-13-38(14-12-37)17-25(39)35-23-10-8-20(16-22(23)29(31,32)33)34-27(18-5-3-2-4-6-18)26-21-9-7-19(30)15-24(21)36-28(26)40/h2-10,15-16,26H,11-14,17H2,1H3,(H,35,39)(H,36,40)/b34-27+
• InChIKey: VDJZBIHSEDJLFD-DNGXXSEMSA-N
• XLogP: 5.40
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 90954850) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is VDJZBIHSEDJLFD-DNGXXSEMSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2/c1-37-11-13-38(14-12-37)17-25(39)35-23-10-8-20(16-22(23)29(31,32)33)34-27(18-5-3-2-4-6-18)26-21-9-7-19(30)15-24(21)36-28(26)40/h2-10,15-16,26H,11-14,17H2,1H3,(H,35,39)(H,36,40)/b34-27+.

What are the key properties of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 570.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 90954850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).