5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide

C30H31ClN6O3 — CID 90981549

About 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide

5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide (PubChem CID 90981549) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide
• PubChem CID: 90981549
• Molecular Formula: C30H31ClN6O3
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.21
• IUPAC Name: 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2C(N)=O)CC1
• InChI: InChI=1S/C30H31ClN6O3/c1-35-12-14-37(15-13-35)18-26(38)36(2)25-11-9-21(17-23(25)29(32)39)33-28(19-6-4-3-5-7-19)27-22-10-8-20(31)16-24(22)34-30(27)40/h3-11,16-17,27H,12-15,18H2,1-2H3,(H2,32,39)(H,34,40)/b33-28+
• InChIKey: NKRPSPXIGFTNGO-PJJLUWSFSA-N
• XLogP: 3.51
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	3.51
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 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide?

The IUPAC name of 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide (CID 90981549) is 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide.

What is the SMILES notation for 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide?

The canonical SMILES for 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2C(N)=O)CC1.

What is the InChIKey of 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide?

The InChIKey is NKRPSPXIGFTNGO-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-35-12-14-37(15-13-35)18-26(38)36(2)25-11-9-21(17-23(25)29(32)39)33-28(19-6-4-3-5-7-19)27-22-10-8-20(31)16-24(22)34-30(27)40/h3-11,16-17,27H,12-15,18H2,1-2H3,(H2,32,39)(H,34,40)/b33-28+.

What are the key properties of 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide?

5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide has a molecular weight of 559.07 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 90981549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).