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

C31H34ClN5O2 — CID 90920764

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide (PubChem CID 90920764) has the molecular formula C31H34ClN5O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
• PubChem CID: 90920764
• Molecular Formula: C31H34ClN5O2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
• SMILES: CCCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4cc(Cl)ccc43)cc2)CC1
• InChI: InChI=1S/C31H34ClN5O2/c1-3-15-36-16-18-37(19-17-36)21-28(38)35(2)25-12-10-24(11-13-25)33-30(22-7-5-4-6-8-22)29-26-14-9-23(32)20-27(26)34-31(29)39/h4-14,20,29H,3,15-19,21H2,1-2H3,(H,34,39)/b33-30+
• InChIKey: PVXYKCRNWNCVDK-KKYHWDRJSA-N
• XLogP: 5.19
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide (CID 90920764) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide.

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

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide is CCCN1CCN(CC(=O)N(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-methyl-2-(4-propylpiperazin-1-yl)acetamide?

The InChIKey is PVXYKCRNWNCVDK-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H34ClN5O2/c1-3-15-36-16-18-37(19-17-36)21-28(38)35(2)25-12-10-24(11-13-25)33-30(22-7-5-4-6-8-22)29-26-14-9-23(32)20-27(26)34-31(29)39/h4-14,20,29H,3,15-19,21H2,1-2H3,(H,34,39)/b33-30+.

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide has a molecular weight of 544.10 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 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]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide is sourced from PubChem (CID 90920764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).