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

C26H30FNO4 — CID 91348320

IUPAC[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate
SMILESC=C[C@H](O)C[C@H](O)C(CC)C(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C26H30FNO4/c1-5-19(29)15-23(30)20(6-2)26(31)32-25-24(17-11-13-18(27)14-12-17)21-9-7-8-10-22(21)28(25)16(3)4/h5,7-14,16,19-20,23,29-30H,1,6,15H2,2-4H3/t19-,20?,23-/m0/s1
InChIKeyXWIJCFDSLKQQMX-OKVILHKKSA-N
MW439.53 g/mol
LogP5.26
Rot. Bonds9

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

[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate (PubChem CID 91348320) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate
PubChem CID91348320
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate
SMILESC=C[C@H](O)C[C@H](O)C(CC)C(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C26H30FNO4/c1-5-19(29)15-23(30)20(6-2)26(31)32-25-24(17-11-13-18(27)14-12-17)21-9-7-8-10-22(21)28(25)16(3)4/h5,7-14,16,19-20,23,29-30H,1,6,15H2,2-4H3/t19-,20?,23-/m0/s1
InChIKeyXWIJCFDSLKQQMX-OKVILHKKSA-N
XLogP5.26
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate?
The IUPAC name of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate (CID 91348320) is [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate is C=C[C@H](O)C[C@H](O)C(CC)C(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate?
The InChIKey is XWIJCFDSLKQQMX-OKVILHKKSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-5-19(29)15-23(30)20(6-2)26(31)32-25-24(17-11-13-18(27)14-12-17)21-9-7-8-10-22(21)28(25)16(3)4/h5,7-14,16,19-20,23,29-30H,1,6,15H2,2-4H3/t19-,20?,23-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate?
[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate has a molecular weight of 439.53 g/mol, XLogP of 5.26, 9 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] (3S,5R)-2-ethyl-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91348320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).