N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

C26H18FN3O5 — CID 137179333

IUPACN-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C26H18FN3O5/c27-20-7-3-1-5-17(20)14-30-21-8-4-2-6-19(21)25(26(30)33)29-28-23(31)15-34-18-11-9-16-10-12-24(32)35-22(16)13-18/h1-13,33H,14-15H2/b29-28+
InChIKeySIXLXOYOGSHOTG-ZQHSETAFSA-N
MW471.44 g/mol
LogP5.33
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179333) has the molecular formula C26H18FN3O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179333
Molecular FormulaC26H18FN3O5
Molecular Weight471.44 g/mol
Exact Mass471.12
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C26H18FN3O5/c27-20-7-3-1-5-17(20)14-30-21-8-4-2-6-19(21)25(26(30)33)29-28-23(31)15-34-18-11-9-16-10-12-24(32)35-22(16)13-18/h1-13,33H,14-15H2/b29-28+
InChIKeySIXLXOYOGSHOTG-ZQHSETAFSA-N
XLogP5.33
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179333) is N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is SIXLXOYOGSHOTG-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H18FN3O5/c27-20-7-3-1-5-17(20)14-30-21-8-4-2-6-19(21)25(26(30)33)29-28-23(31)15-34-18-11-9-16-10-12-24(32)35-22(16)13-18/h1-13,33H,14-15H2/b29-28+.
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 471.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).