6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol

C22H24F2N4O2 — CID 135605098

IUPAC6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCOCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)CC1
InChIInChI=1S/C22H24F2N4O2/c1-30-11-10-27-6-8-28(9-7-27)21-5-3-16(13-19(21)24)25-14-18-17-4-2-15(23)12-20(17)26-22(18)29/h2-5,12-14,26,29H,6-11H2,1H3/b25-14+
InChIKeyUBJCWAMXWWLULR-AFUMVMLFSA-N
MW414.46 g/mol
LogP3.67
Rot. Bonds6

About 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol

6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605098) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605098
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCOCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)CC1
InChIInChI=1S/C22H24F2N4O2/c1-30-11-10-27-6-8-28(9-7-27)21-5-3-16(13-19(21)24)25-14-18-17-4-2-15(23)12-20(17)26-22(18)29/h2-5,12-14,26,29H,6-11H2,1H3/b25-14+
InChIKeyUBJCWAMXWWLULR-AFUMVMLFSA-N
XLogP3.67
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol (CID 135605098) is 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol is COCCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(F)ccc34)cc2F)CC1.
What is the InChIKey of 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is UBJCWAMXWWLULR-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-30-11-10-27-6-8-28(9-7-27)21-5-3-16(13-19(21)24)25-14-18-17-4-2-15(23)12-20(17)26-22(18)29/h2-5,12-14,26,29H,6-11H2,1H3/b25-14+.
What are the key properties of 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol?
6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 414.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).