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

C26H18ClN3O5 — CID 137179335

IUPACN-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H18ClN3O5/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+
InChIKeyHVRJNACBYLGWQC-ZQHSETAFSA-N
MW487.90 g/mol
LogP5.84
Rot. Bonds6

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

N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179335) has the molecular formula C26H18ClN3O5 and a molecular weight of 487.90 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179335
Molecular FormulaC26H18ClN3O5
Molecular Weight487.90 g/mol
Exact Mass487.09
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H18ClN3O5/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+
InChIKeyHVRJNACBYLGWQC-ZQHSETAFSA-N
XLogP5.84
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 55.84
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-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179335) is N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is HVRJNACBYLGWQC-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H18ClN3O5/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-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 487.90 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).