2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

C23H16Cl2N6O6 — CID 172638845

About 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide

2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (PubChem CID 172638845) has the molecular formula C23H16Cl2N6O6 and a molecular weight of 543.32 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
• PubChem CID: 172638845
• Molecular Formula: C23H16Cl2N6O6
• Molecular Weight: 543.32 g/mol
• Exact Mass: 542.05
• IUPAC Name: 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
• SMILES: O=C(COc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C23H16Cl2N6O6/c24-17-7-3-13(9-18(17)25)27-23(34)26-12-1-5-15(6-2-12)37-11-20(32)29-30-21-16-10-14(31(35)36)4-8-19(16)28-22(21)33/h1-10,28,33H,11H2,(H2,26,27,34)/b30-29+
• InChIKey: JOUPFSYLQPPKFH-QVIHXGFCSA-N
• XLogP: 6.42
• TPSA: 171.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.32
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?

The IUPAC name of 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide (CID 172638845) is 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide.

What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?

The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is O=C(COc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.

What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?

The InChIKey is JOUPFSYLQPPKFH-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H16Cl2N6O6/c24-17-7-3-13(9-18(17)25)27-23(34)26-12-1-5-15(6-2-12)37-11-20(32)29-30-21-16-10-14(31(35)36)4-8-19(16)28-22(21)33/h1-10,28,33H,11H2,(H2,26,27,34)/b30-29+.

What are the key properties of 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide?

2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide has a molecular weight of 543.32 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 172638845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).