2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C19H16FNO2 — CID 135447512

IUPAC2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\CCc1ccc(F)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO2/c1-12(21-11-10-13-6-8-14(20)9-7-13)17-18(22)15-4-2-3-5-16(15)19(17)23/h2-9,22H,10-11H2,1H3/b21-12+
InChIKeyWIHIPFPLTPGCEV-CIAFOILYSA-N
MW309.34 g/mol
LogP3.99
Rot. Bonds4

About 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135447512) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135447512
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\CCc1ccc(F)cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO2/c1-12(21-11-10-13-6-8-14(20)9-7-13)17-18(22)15-4-2-3-5-16(15)19(17)23/h2-9,22H,10-11H2,1H3/b21-12+
InChIKeyWIHIPFPLTPGCEV-CIAFOILYSA-N
XLogP3.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135447512) is 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\CCc1ccc(F)cc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is WIHIPFPLTPGCEV-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16FNO2/c1-12(21-11-10-13-6-8-14(20)9-7-13)17-18(22)15-4-2-3-5-16(15)19(17)23/h2-9,22H,10-11H2,1H3/b21-12+.
What are the key properties of 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 309.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135447512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).