N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide

C28H31ClN6O2 — CID 90868806

About N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 90868806) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 90868806
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide
• SMILES: CC(=O)N(CCCN(C)C)c1ccc(/N=C(\c2ccc(N)c(N)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C28H31ClN6O2/c1-17(36)35(14-4-13-34(2)3)21-9-7-20(8-10-21)32-27(18-5-12-23(30)24(31)15-18)26-22-11-6-19(29)16-25(22)33-28(26)37/h5-12,15-16,26H,4,13-14,30-31H2,1-3H3,(H,33,37)/b32-27+
• InChIKey: JXRBQZJKNBBDQM-QVAGMWBUSA-N
• XLogP: 4.67
• TPSA: 117.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide (CID 90868806) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide.

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

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide is CC(=O)N(CCCN(C)C)c1ccc(/N=C(\c2ccc(N)c(N)c2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

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

The InChIKey is JXRBQZJKNBBDQM-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-17(36)35(14-4-13-34(2)3)21-9-7-20(8-10-21)32-27(18-5-12-23(30)24(31)15-18)26-22-11-6-19(29)16-25(22)33-28(26)37/h5-12,15-16,26H,4,13-14,30-31H2,1-3H3,(H,33,37)/b32-27+.

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

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 519.05 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 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)-(3,4-diaminophenyl)methylidene]amino]phenyl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 90868806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).