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

C25H28FNO4 — CID 57362729

IUPACmethyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)C=CC1C(c2ccc(F)cc2)c2ccccc2N1C(C)C
InChIInChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19,23,25,28H,14-15H2,1-3H3
InChIKeyAHSUMYMHZYKKGK-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.99
Rot. Bonds8

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

methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 57362729) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID57362729
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)C=CC1C(c2ccc(F)cc2)c2ccccc2N1C(C)C
InChIInChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19,23,25,28H,14-15H2,1-3H3
InChIKeyAHSUMYMHZYKKGK-UHFFFAOYSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.99
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'}

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Related Compounds

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
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
(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 71012965
methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14849791
methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14459258
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
CID 67734688
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate (CID 57362729) is methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is COC(=O)CC(=O)CC(O)C=CC1C(c2ccc(F)cc2)c2ccccc2N1C(C)C.
What is the InChIKey of methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is AHSUMYMHZYKKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19,23,25,28H,14-15H2,1-3H3.
What are the key properties of methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 425.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 57362729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).