methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate

C25H30FNO4 — CID 125462933

IUPACmethyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/[C@H]1[C@@H](c2ccc(F)cc2)c2ccccc2N1C(C)C
InChIInChI=1S/C25H30FNO4/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/h4-13,16,19-20,23,25,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-,23+,25+/m1/s1
InChIKeyGJCKCAUVFZGLHH-GNCZUJLESA-N
MW427.52 g/mol
LogP3.79
Rot. Bonds8

About methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate

methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 125462933) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID125462933
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Namemethyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/[C@H]1[C@@H](c2ccc(F)cc2)c2ccccc2N1C(C)C
InChIInChI=1S/C25H30FNO4/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/h4-13,16,19-20,23,25,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-,23+,25+/m1/s1
InChIKeyGJCKCAUVFZGLHH-GNCZUJLESA-N
XLogP3.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-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
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
(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
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
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968168
methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91433109
methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 90805036
methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91251501
methyl (3R,5S)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91224302
methyl 7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoate
CID 54261777

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 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) is methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)/C=C/[C@H]1[C@@H](c2ccc(F)cc2)c2ccccc2N1C(C)C.
What is the InChIKey of methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is GJCKCAUVFZGLHH-GNCZUJLESA-N. The full InChI is InChI=1S/C25H30FNO4/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/h4-13,16,19-20,23,25,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-,23+,25+/m1/s1.
What are the key properties of methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate?
methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 427.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 125462933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).