(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

C24H24FNO4 — CID 68879870

IUPAC(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCC(C)n1c(C=CC(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C24H24FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,19,28H,13-14H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyFSIBOMHNSMFWBF-LJQANCHMSA-N
MW409.46 g/mol
LogP4.84
Rot. Bonds8

About (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (PubChem CID 68879870) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
PubChem CID68879870
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCC(C)n1c(C=CC(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C24H24FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,19,28H,13-14H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyFSIBOMHNSMFWBF-LJQANCHMSA-N
XLogP4.84
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
(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
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
CID 68879648
(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
(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid
CID 163202816
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)-3-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]prop-2-en-1-ol
CID 19004348

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The IUPAC name of (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (CID 68879870) is (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.
What is the SMILES notation for (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The canonical SMILES for (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is CC(C)n1c(C=CC(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The InChIKey is FSIBOMHNSMFWBF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,19,28H,13-14H2,1-2H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid has a molecular weight of 409.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 68879870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).