2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C17H12ClNO3 — CID 135488854

IUPAC2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\c1cc(Cl)ccc1O)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO3/c1-9(19-13-8-10(18)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/b19-9+
InChIKeyWTSFPWMOTZCCHH-DJKKODMXSA-N
MW313.74 g/mol
LogP4.30
Rot. Bonds2

About 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135488854) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135488854
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\c1cc(Cl)ccc1O)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO3/c1-9(19-13-8-10(18)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/b19-9+
InChIKeyWTSFPWMOTZCCHH-DJKKODMXSA-N
XLogP4.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135488854) is 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\c1cc(Cl)ccc1O)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is WTSFPWMOTZCCHH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-9(19-13-8-10(18)6-7-14(13)20)15-16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20-21H,1H3/b19-9+.
What are the key properties of 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 313.74 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135488854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).