2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide

C30H33ClN6O2 — CID 91187464

About 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide

2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide (PubChem CID 91187464) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
• PubChem CID: 91187464
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
• SMILES: CN(C(=O)CN1CCN(CCN)CC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C30H33ClN6O2/c1-35(27(38)20-37-17-15-36(14-13-32)16-18-37)24-10-8-23(9-11-24)33-29(21-5-3-2-4-6-21)28-25-12-7-22(31)19-26(25)34-30(28)39/h2-12,19,28H,13-18,20,32H2,1H3,(H,34,39)/b33-29+
• InChIKey: SLUHVTZYXAQOPI-XPXRSFDGSA-N
• XLogP: 3.74
• TPSA: 94.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	3.74
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 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide?

The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide (CID 91187464) is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide.

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

The canonical SMILES for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide is CN(C(=O)CN1CCN(CCN)CC1)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

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

The InChIKey is SLUHVTZYXAQOPI-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-35(27(38)20-37-17-15-36(14-13-32)16-18-37)24-10-8-23(9-11-24)33-29(21-5-3-2-4-6-21)28-25-12-7-22(31)19-26(25)34-30(28)39/h2-12,19,28H,13-18,20,32H2,1H3,(H,34,39)/b33-29+.

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

2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide has a molecular weight of 545.09 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 91187464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).