benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate

C23H22FNO3 — CID 155813672

IUPACbenzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)C(=O)C2=C(CCCC2)N1c1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c1-23(22(27)28-15-16-7-3-2-4-8-16)21(26)19-9-5-6-10-20(19)25(23)18-13-11-17(24)12-14-18/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChIKeyWUKMMQAFVMLJPJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.55
Rot. Bonds4

About benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate

benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 155813672) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID155813672
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Namebenzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)C(=O)C2=C(CCCC2)N1c1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c1-23(22(27)28-15-16-7-3-2-4-8-16)21(26)19-9-5-6-10-20(19)25(23)18-13-11-17(24)12-14-18/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChIKeyWUKMMQAFVMLJPJ-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate (CID 155813672) is benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate is CC1(C(=O)OCc2ccccc2)C(=O)C2=C(CCCC2)N1c1ccc(F)cc1.
What is the InChIKey of benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is WUKMMQAFVMLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-23(22(27)28-15-16-7-3-2-4-8-16)21(26)19-9-5-6-10-20(19)25(23)18-13-11-17(24)12-14-18/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3.
What are the key properties of benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate?
benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 155813672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).