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

C28H26Br2ClN5O2 — CID 91551034

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

N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 91551034) has the molecular formula C28H26Br2ClN5O2 and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 91551034
• Molecular Formula: C28H26Br2ClN5O2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 657.01
• IUPAC Name: N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)Nc2c(Br)cc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2Br)CC1
• InChI: InChI=1S/C28H26Br2ClN5O2/c1-35-9-11-36(12-10-35)16-24(37)34-27-21(29)14-19(15-22(27)30)32-26(17-5-3-2-4-6-17)25-20-8-7-18(31)13-23(20)33-28(25)38/h2-8,13-15,25H,9-12,16H2,1H3,(H,33,38)(H,34,37)/b32-26+
• InChIKey: PJFZFSUABSTTSF-HMZBKAONSA-N
• XLogP: 5.91
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	5.91
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-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 91551034) is N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

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

The canonical SMILES for N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2c(Br)cc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2Br)CC1.

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

The InChIKey is PJFZFSUABSTTSF-HMZBKAONSA-N. The full InChI is InChI=1S/C28H26Br2ClN5O2/c1-35-9-11-36(12-10-35)16-24(37)34-27-21(29)14-19(15-22(27)30)32-26(17-5-3-2-4-6-17)25-20-8-7-18(31)13-23(20)33-28(25)38/h2-8,13-15,25H,9-12,16H2,1H3,(H,33,38)(H,34,37)/b32-26+.

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

N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 659.81 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dibromo-4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 91551034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).