3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol

C22H21FN6O4 — CID 142752471

IUPAC3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C22H21FN6O4/c23-13-1-3-18-16(11-13)20(27-33-10-9-28-7-5-24-6-8-28)21(25-18)19-15-12-14(29(31)32)2-4-17(15)26-22(19)30/h1-4,11-12,24,26,30H,5-10H2/b27-20+
InChIKeySEWGIVSCWGDIGZ-NHFJDJAPSA-N
MW452.45 g/mol
LogP2.68
Rot. Bonds6

About 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol

3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol (PubChem CID 142752471) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol
PubChem CID142752471
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C22H21FN6O4/c23-13-1-3-18-16(11-13)20(27-33-10-9-28-7-5-24-6-8-28)21(25-18)19-15-12-14(29(31)32)2-4-17(15)26-22(19)30/h1-4,11-12,24,26,30H,5-10H2/b27-20+
InChIKeySEWGIVSCWGDIGZ-NHFJDJAPSA-N
XLogP2.68
TPSA128.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol?
The IUPAC name of 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol (CID 142752471) is 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol?
The canonical SMILES for 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol is O=[N+]([O-])c1ccc2[nH]c(O)c(C3=Nc4ccc(F)cc4/C3=N\OCCN3CCNCC3)c2c1.
What is the InChIKey of 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol?
The InChIKey is SEWGIVSCWGDIGZ-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H21FN6O4/c23-13-1-3-18-16(11-13)20(27-33-10-9-28-7-5-24-6-8-28)21(25-18)19-15-12-14(29(31)32)2-4-17(15)26-22(19)30/h1-4,11-12,24,26,30H,5-10H2/b27-20+.
What are the key properties of 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol?
3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol has a molecular weight of 452.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 142752471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).