tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate

C24H28FNO4 — CID 70102020

IUPACtert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO4/c1-5-29-22(27)15-20(16-6-9-19(25)10-7-16)17-8-11-21-18(14-17)12-13-26(21)23(28)30-24(2,3)4/h6-11,14,20H,5,12-13,15H2,1-4H3
InChIKeyWDZCVZSHAFZUSN-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 70102020) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate
PubChem CID70102020
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO4/c1-5-29-22(27)15-20(16-6-9-19(25)10-7-16)17-8-11-21-18(14-17)12-13-26(21)23(28)30-24(2,3)4/h6-11,14,20H,5,12-13,15H2,1-4H3
InChIKeyWDZCVZSHAFZUSN-UHFFFAOYSA-N
XLogP5.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate (CID 70102020) is tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate is CCOC(=O)CC(c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is WDZCVZSHAFZUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-5-29-22(27)15-20(16-6-9-19(25)10-7-16)17-8-11-21-18(14-17)12-13-26(21)23(28)30-24(2,3)4/h6-11,14,20H,5,12-13,15H2,1-4H3.
What are the key properties of tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 70102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).