(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate

C19H15FN2O3 — CID 134005210

IUPAC(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1c(C)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H15FN2O3/c1-11-14(15-8-13(20)4-5-16(15)22-11)9-19(23)25-17-6-3-12(10-21)7-18(17)24-2/h3-8,22H,9H2,1-2H3
InChIKeySVOUECFTYKWTFY-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.64
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate

(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate (PubChem CID 134005210) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate
PubChem CID134005210
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1c(C)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H15FN2O3/c1-11-14(15-8-13(20)4-5-16(15)22-11)9-19(23)25-17-6-3-12(10-21)7-18(17)24-2/h3-8,22H,9H2,1-2H3
InChIKeySVOUECFTYKWTFY-UHFFFAOYSA-N
XLogP3.64
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate (CID 134005210) is (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate is COc1cc(C#N)ccc1OC(=O)Cc1c(C)[nH]c2ccc(F)cc12.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate?
The InChIKey is SVOUECFTYKWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-11-14(15-8-13(20)4-5-16(15)22-11)9-19(23)25-17-6-3-12(10-21)7-18(17)24-2/h3-8,22H,9H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate?
(4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate has a molecular weight of 338.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 134005210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).