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

C30H33ClN6O2 — CID 91492392

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

N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 91492392) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 91492392
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc(CN)cc3)C3C(=O)Nc4cc(Cl)ccc43)cc2)CC1
• InChI: InChI=1S/C30H33ClN6O2/c1-35-13-15-37(16-14-35)19-27(38)36(2)24-10-8-23(9-11-24)33-29(21-5-3-20(18-32)4-6-21)28-25-12-7-22(31)17-26(25)34-30(28)39/h3-12,17,28H,13-16,18-19,32H2,1-2H3,(H,34,39)/b33-29+
• InChIKey: HLETWAOUCKBVHZ-XPXRSFDGSA-N
• XLogP: 3.87
• TPSA: 94.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (CID 91492392) is N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

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

The canonical SMILES for N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc(CN)cc3)C3C(=O)Nc4cc(Cl)ccc43)cc2)CC1.

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

The InChIKey is HLETWAOUCKBVHZ-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-35-13-15-37(16-14-35)19-27(38)36(2)24-10-8-23(9-11-24)33-29(21-5-3-20(18-32)4-6-21)28-25-12-7-22(31)17-26(25)34-30(28)39/h3-12,17,28H,13-16,18-19,32H2,1-2H3,(H,34,39)/b33-29+.

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

N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 545.09 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 91492392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).