4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

C24H20F2N4O — CID 135605411

IUPAC4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(F)c2c1/C=N/c1ccc(N2CCC(c3ccccn3)C2)c(F)c1
InChIInChI=1S/C24H20F2N4O/c25-18-4-3-6-21-23(18)17(24(31)29-21)13-28-16-7-8-22(19(26)12-16)30-11-9-15(14-30)20-5-1-2-10-27-20/h1-8,10,12-13,15,29,31H,9,11,14H2/b28-13+
InChIKeyGRXUAZXFJQBMMV-XODNFHPESA-N
MW418.45 g/mol
LogP5.29
Rot. Bonds4

About 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605411) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605411
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cccc(F)c2c1/C=N/c1ccc(N2CCC(c3ccccn3)C2)c(F)c1
InChIInChI=1S/C24H20F2N4O/c25-18-4-3-6-21-23(18)17(24(31)29-21)13-28-16-7-8-22(19(26)12-16)30-11-9-15(14-30)20-5-1-2-10-27-20/h1-8,10,12-13,15,29,31H,9,11,14H2/b28-13+
InChIKeyGRXUAZXFJQBMMV-XODNFHPESA-N
XLogP5.29
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.29
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-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135605411) is 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is Oc1[nH]c2cccc(F)c2c1/C=N/c1ccc(N2CCC(c3ccccn3)C2)c(F)c1.
What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is GRXUAZXFJQBMMV-XODNFHPESA-N. The full InChI is InChI=1S/C24H20F2N4O/c25-18-4-3-6-21-23(18)17(24(31)29-21)13-28-16-7-8-22(19(26)12-16)30-11-9-15(14-30)20-5-1-2-10-27-20/h1-8,10,12-13,15,29,31H,9,11,14H2/b28-13+.
What are the key properties of 4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
4-fluoro-3-[[3-fluoro-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 418.45 g/mol, XLogP of 5.29, 4 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-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).