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

C28H34FNO4 — CID 129449965

IUPACtert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCC(C)N1c2ccccc2[C@H](c2ccc(F)cc2)[C@@H]1/C=C\[C@@H](O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C28H34FNO4/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/h6-15,18,21,25,27,31H,16-17H2,1-5H3/b15-14-/t21-,25+,27+/m1/s1
InChIKeyPTRLTBZGRUPTEG-JQBTWMMBSA-N
MW467.58 g/mol
LogP5.16
Rot. Bonds8

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

tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 129449965) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID129449965
Molecular FormulaC28H34FNO4
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Nametert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCC(C)N1c2ccccc2[C@H](c2ccc(F)cc2)[C@@H]1/C=C\[C@@H](O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C28H34FNO4/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/h6-15,18,21,25,27,31H,16-17H2,1-5H3/b15-14-/t21-,25+,27+/m1/s1
InChIKeyPTRLTBZGRUPTEG-JQBTWMMBSA-N
XLogP5.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 57362729
methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 125462933
tert-butyl 2-[(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 70955968
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 91491069
tert-butyl (5S)-9,9-bis(4-fluoro-2-methylphenyl)-5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxonona-6,8-dienoate
CID 57147419
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate
CID 90689749
methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14459258
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
ethyl (6E,8E)-11,11-bis(4-fluorophenyl)-5-hydroxy-3-oxo-10-(1-propan-2-yltetrazol-5-yl)undeca-6,8,10-trienoate
CID 14723877
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (CID 129449965) is tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is CC(C)N1c2ccccc2[C@H](c2ccc(F)cc2)[C@@H]1/C=C\[C@@H](O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is PTRLTBZGRUPTEG-JQBTWMMBSA-N. The full InChI is InChI=1S/C28H34FNO4/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/h6-15,18,21,25,27,31H,16-17H2,1-5H3/b15-14-/t21-,25+,27+/m1/s1.
What are the key properties of tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 467.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 129449965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).