(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione

C25H26FNO3 — CID 58850460

IUPAC(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
SMILESCC(=O)CC(=O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H26FNO3/c1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28/h4-13,16,20,29H,14-15H2,1-3H3/b13-12+/t20-/m1/s1
InChIKeyFACBKENOEKESPG-DRUFCSCSSA-N
MW407.49 g/mol
LogP5.34
Rot. Bonds8

About (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione

(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione (PubChem CID 58850460) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione.

Molecular Properties

Compound Name(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
PubChem CID58850460
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
SMILESCC(=O)CC(=O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C25H26FNO3/c1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28/h4-13,16,20,29H,14-15H2,1-3H3/b13-12+/t20-/m1/s1
InChIKeyFACBKENOEKESPG-DRUFCSCSSA-N
XLogP5.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione?
The IUPAC name of (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione (CID 58850460) is (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione.
What is the SMILES notation for (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione?
The canonical SMILES for (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione is CC(=O)CC(=O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione?
The InChIKey is FACBKENOEKESPG-DRUFCSCSSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-16(2)27-23-7-5-4-6-22(23)25(18-8-10-19(26)11-9-18)24(27)13-12-20(29)15-21(30)14-17(3)28/h4-13,16,20,29H,14-15H2,1-3H3/b13-12+/t20-/m1/s1.
What are the key properties of (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione?
(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione has a molecular weight of 407.49 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione is sourced from PubChem (CID 58850460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).