N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide

C28H27N5O6 — CID 90725219

About N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide

N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide (PubChem CID 90725219) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide
• PubChem CID: 90725219
• Molecular Formula: C28H27N5O6
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide
• SMILES: CN(C)CCC(=O)N(C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc([N+](=O)[O-])ccc32)cc1
• InChI: InChI=1S/C28H27N5O6/c1-31(2)13-12-25(34)32(3)19-7-5-18(6-8-19)29-27(17-4-11-23-24(14-17)39-16-38-23)26-21-10-9-20(33(36)37)15-22(21)30-28(26)35/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,30,35)/b29-27+
• InChIKey: UMEPGWULLWTDCE-ORIPQNMZSA-N
• XLogP: 4.09
• TPSA: 126.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide?

The IUPAC name of N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide (CID 90725219) is N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide.

What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide?

The canonical SMILES for N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide is CN(C)CCC(=O)N(C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc([N+](=O)[O-])ccc32)cc1.

What is the InChIKey of N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide?

The InChIKey is UMEPGWULLWTDCE-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-31(2)13-12-25(34)32(3)19-7-5-18(6-8-19)29-27(17-4-11-23-24(14-17)39-16-38-23)26-21-10-9-20(33(36)37)15-22(21)30-28(26)35/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,30,35)/b29-27+.

What are the key properties of N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide?

N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide has a molecular weight of 529.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide is sourced from PubChem (CID 90725219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).