methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate

C25H28FNO3 — CID 141380846

IUPACmethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
SMILESCOC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3
InChIKeyGLPRGYCJOSTCEH-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.44
Rot. Bonds8

About methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate

methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate (PubChem CID 141380846) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
PubChem CID141380846
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Namemethyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate
SMILESCOC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3
InChIKeyGLPRGYCJOSTCEH-UHFFFAOYSA-N
XLogP5.44
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 67918950
(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid
CID 163202816
7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879870
3-(4-fluorophenyl)-1-propan-2-ylindole-2-carboxamide
CID 70002976
methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate
CID 90767868
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-en-1-ol
CID 19004348
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate
CID 90689749
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate
CID 23110628
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The IUPAC name of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate (CID 141380846) is methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate.
What is the SMILES notation for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The canonical SMILES for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate is COC(=O)C=CCC(O)CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
The InChIKey is GLPRGYCJOSTCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-17(2)27-22-9-5-4-8-21(22)25(18-11-13-19(26)14-12-18)23(27)16-15-20(28)7-6-10-24(29)30-3/h4-6,8-14,17,20,28H,7,15-16H2,1-3H3.
What are the key properties of methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate?
methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate has a molecular weight of 409.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhept-2-enoate is sourced from PubChem (CID 141380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).