4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol

C22H18F2N4O — CID 135605401

IUPAC4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN(Cc1cccnc1)c1ccc(/N=C/c2c(O)[nH]c3cccc(F)c23)cc1F
InChIInChI=1S/C22H18F2N4O/c1-28(13-14-4-3-9-25-11-14)20-8-7-15(10-18(20)24)26-12-16-21-17(23)5-2-6-19(21)27-22(16)29/h2-12,27,29H,13H2,1H3/b26-12+
InChIKeyONLPQLRTBDSRQA-RPPGKUMJSA-N
MW392.41 g/mol
LogP4.93
Rot. Bonds5

About 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol

4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605401) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605401
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN(Cc1cccnc1)c1ccc(/N=C/c2c(O)[nH]c3cccc(F)c23)cc1F
InChIInChI=1S/C22H18F2N4O/c1-28(13-14-4-3-9-25-11-14)20-8-7-15(10-18(20)24)26-12-16-21-17(23)5-2-6-19(21)27-22(16)29/h2-12,27,29H,13H2,1H3/b26-12+
InChIKeyONLPQLRTBDSRQA-RPPGKUMJSA-N
XLogP4.93
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol (CID 135605401) is 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol is CN(Cc1cccnc1)c1ccc(/N=C/c2c(O)[nH]c3cccc(F)c23)cc1F.
What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is ONLPQLRTBDSRQA-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-28(13-14-4-3-9-25-11-14)20-8-7-15(10-18(20)24)26-12-16-21-17(23)5-2-6-19(21)27-22(16)29/h2-12,27,29H,13H2,1H3/b26-12+.
What are the key properties of 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol?
4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 392.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).