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

C27H27ClN6O4 — CID 91575576

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

N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 91575576) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 91575576
• Molecular Formula: C27H27ClN6O4
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: CC(=O)N(CCN(C)C)c1ccc(/N=C(\c2ccc(N)c([N+](=O)[O-])c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C27H27ClN6O4/c1-16(35)33(13-12-32(2)3)20-8-6-19(7-9-20)30-26(17-4-11-22(29)24(14-17)34(37)38)25-21-10-5-18(28)15-23(21)31-27(25)36/h4-11,14-15,25H,12-13,29H2,1-3H3,(H,31,36)/b30-26+
• InChIKey: YOFPRKNQFPGSNP-URGPHPNLSA-N
• XLogP: 4.60
• TPSA: 134.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 91575576) is N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide.

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

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

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

The InChIKey is YOFPRKNQFPGSNP-URGPHPNLSA-N. The full InChI is InChI=1S/C27H27ClN6O4/c1-16(35)33(13-12-32(2)3)20-8-6-19(7-9-20)30-26(17-4-11-22(29)24(14-17)34(37)38)25-21-10-5-18(28)15-23(21)31-27(25)36/h4-11,14-15,25H,12-13,29H2,1-3H3,(H,31,36)/b30-26+.

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

N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 535.00 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(4-amino-3-nitrophenyl)-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 91575576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).