2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C19H16ClNO4 — CID 135438310

IUPAC2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCOc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C19H16ClNO4/c1-10(17-18(22)11-6-4-5-7-12(11)19(17)23)21-14-9-15(24-2)13(20)8-16(14)25-3/h4-9,22H,1-3H3/b21-10+
InChIKeyQBNAEYAIRAFZPT-UFFVCSGVSA-N
MW357.79 g/mol
LogP4.62
Rot. Bonds4

About 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135438310) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135438310
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCOc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C19H16ClNO4/c1-10(17-18(22)11-6-4-5-7-12(11)19(17)23)21-14-9-15(24-2)13(20)8-16(14)25-3/h4-9,22H,1-3H3/b21-10+
InChIKeyQBNAEYAIRAFZPT-UFFVCSGVSA-N
XLogP4.62
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', '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-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135438310) is 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is COc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)cc1Cl.
What is the InChIKey of 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is QBNAEYAIRAFZPT-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-10(17-18(22)11-6-4-5-7-12(11)19(17)23)21-14-9-15(24-2)13(20)8-16(14)25-3/h4-9,22H,1-3H3/b21-10+.
What are the key properties of 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 357.79 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135438310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).