3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol

C23H23FN6O4 — CID 155069277

About 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol

3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol (PubChem CID 155069277) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol
• PubChem CID: 155069277
• Molecular Formula: C23H23FN6O4
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.18
• IUPAC Name: 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol
• SMILES: CN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)=Nc3ccc(F)cc32)CC1
• InChI: InChI=1S/C23H23FN6O4/c1-28-6-8-29(9-7-28)10-11-34-27-21-17-12-14(24)2-4-19(17)25-22(21)20-16-13-15(30(32)33)3-5-18(16)26-23(20)31/h2-5,12-13,26,31H,6-11H2,1H3/b27-21+
• InChIKey: XMQMGBHESFWULO-SZXQPVLSSA-N
• XLogP: 3.02
• TPSA: 119.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol?

The IUPAC name of 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol (CID 155069277) is 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol.

What is the SMILES notation for 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol?

The canonical SMILES for 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol is CN1CCN(CCO/N=C2/C(c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)=Nc3ccc(F)cc32)CC1.

What is the InChIKey of 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol?

The InChIKey is XMQMGBHESFWULO-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-28-6-8-29(9-7-28)10-11-34-27-21-17-12-14(24)2-4-19(17)25-22(21)20-16-13-15(30(32)33)3-5-18(16)26-23(20)31/h2-5,12-13,26,31H,6-11H2,1H3/b27-21+.

What are the key properties of 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol?

3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol has a molecular weight of 466.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 155069277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).