N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

C26H17ClFN3O5 — CID 137179339

IUPACN-[5-chloro-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)c2ccc(Cl)cc12
InChIInChI=1S/C26H17ClFN3O5/c27-17-7-9-21-19(11-17)25(26(34)31(21)13-16-3-1-2-4-20(16)28)30-29-23(32)14-35-18-8-5-15-6-10-24(33)36-22(15)12-18/h1-12,34H,13-14H2/b30-29+
InChIKeyWHJNQSLDGJPHBU-QVIHXGFCSA-N
MW505.89 g/mol
LogP5.98
Rot. Bonds6

About N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179339) has the molecular formula C26H17ClFN3O5 and a molecular weight of 505.89 g/mol. Its IUPAC name is N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179339
Molecular FormulaC26H17ClFN3O5
Molecular Weight505.89 g/mol
Exact Mass505.08
IUPAC NameN-[5-chloro-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)c2ccc(Cl)cc12
InChIInChI=1S/C26H17ClFN3O5/c27-17-7-9-21-19(11-17)25(26(34)31(21)13-16-3-1-2-4-20(16)28)30-29-23(32)14-35-18-8-5-15-6-10-24(33)36-22(15)12-18/h1-12,34H,13-14H2/b30-29+
InChIKeyWHJNQSLDGJPHBU-QVIHXGFCSA-N
XLogP5.98
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.89
LogP ≤ 55.98
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-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179339) is N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[5-chloro-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)c2ccc(Cl)cc12.
What is the InChIKey of N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is WHJNQSLDGJPHBU-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H17ClFN3O5/c27-17-7-9-21-19(11-17)25(26(34)31(21)13-16-3-1-2-4-20(16)28)30-29-23(32)14-35-18-8-5-15-6-10-24(33)36-22(15)12-18/h1-12,34H,13-14H2/b30-29+.
What are the key properties of N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 505.89 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).