tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate

C28H32FNO4 — CID 53401363

IUPACtert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCC(C)n1c(C=CC(O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H32FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21,31H,16-17H2,1-5H3
InChIKeyCHEYRYWZYKYUHU-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate

tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 53401363) has the molecular formula C28H32FNO4 and a molecular weight of 465.57 g/mol. Its IUPAC name is tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID53401363
Molecular FormulaC28H32FNO4
Molecular Weight465.57 g/mol
Exact Mass465.23
IUPAC Nametert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCC(C)n1c(C=CC(O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H32FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21,31H,16-17H2,1-5H3
InChIKeyCHEYRYWZYKYUHU-UHFFFAOYSA-N
XLogP6.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (CID 53401363) is tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is CC(C)n1c(C=CC(O)CC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is CHEYRYWZYKYUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21,31H,16-17H2,1-5H3.
What are the key properties of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 465.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 53401363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).