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

C32H35ClN6O3 — CID 90933134

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 90933134) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 90933134
• Molecular Formula: C32H35ClN6O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.25
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)N(CC(=O)N(C)C)c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2)CC1
• InChI: InChI=1S/C32H35ClN6O3/c1-36(2)28(40)21-39(29(41)20-38-17-15-37(3)16-18-38)25-12-10-24(11-13-25)34-31(22-7-5-4-6-8-22)30-26-14-9-23(33)19-27(26)35-32(30)42/h4-14,19,30H,15-18,20-21H2,1-3H3,(H,35,42)/b34-31+
• InChIKey: QATAEBWVDGAQEX-WUVHBKSUSA-N
• XLogP: 3.87
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 90933134) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-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]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N(CC(=O)N(C)C)c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2)CC1.

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

The InChIKey is QATAEBWVDGAQEX-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-36(2)28(40)21-39(29(41)20-38-17-15-37(3)16-18-38)25-12-10-24(11-13-25)34-31(22-7-5-4-6-8-22)30-26-14-9-23(33)19-27(26)35-32(30)42/h4-14,19,30H,15-18,20-21H2,1-3H3,(H,35,42)/b34-31+.

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 587.12 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 90933134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).