[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate

C24H26FNO4 — CID 23110628

IUPAC[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H26FNO4/c1-4-18(27)13-19(28)14-22(29)30-24-23(16-9-11-17(25)12-10-16)20-7-5-6-8-21(20)26(24)15(2)3/h4-12,15,18-19,27-28H,1,13-14H2,2-3H3
InChIKeyWUMOMFPBJGGOMK-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.62
Rot. Bonds8

About [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate

[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate (PubChem CID 23110628) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate
PubChem CID23110628
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H26FNO4/c1-4-18(27)13-19(28)14-22(29)30-24-23(16-9-11-17(25)12-10-16)20-7-5-6-8-21(20)26(24)15(2)3/h4-12,15,18-19,27-28H,1,13-14H2,2-3H3
InChIKeyWUMOMFPBJGGOMK-UHFFFAOYSA-N
XLogP4.62
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate
CID 91348320
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
ethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 142677617
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
CID 75202666
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate?
The IUPAC name of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate (CID 23110628) is [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate?
The canonical SMILES for [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate is C=CC(O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate?
The InChIKey is WUMOMFPBJGGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-4-18(27)13-19(28)14-22(29)30-24-23(16-9-11-17(25)12-10-16)20-7-5-6-8-21(20)26(24)15(2)3/h4-12,15,18-19,27-28H,1,13-14H2,2-3H3.
What are the key properties of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate?
[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate has a molecular weight of 411.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] 3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23110628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).