ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate

C24H26FNO3 — CID 69239724

IUPACethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
SMILESCCOC(=O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H26FNO3/c1-4-29-23(28)15-19(27)13-14-22-24(17-9-11-18(25)12-10-17)20-7-5-6-8-21(20)26(22)16(2)3/h5-14,16,19,27H,4,15H2,1-3H3/t19-/m1/s1
InChIKeyUHKATWVCCRPJCX-LJQANCHMSA-N
MW395.47 g/mol
LogP5.36
Rot. Bonds7

About ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate

ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate (PubChem CID 69239724) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
PubChem CID69239724
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Nameethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
SMILESCCOC(=O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H26FNO3/c1-4-29-23(28)15-19(27)13-14-22-24(17-9-11-18(25)12-10-17)20-7-5-6-8-21(20)26(22)16(2)3/h5-14,16,19,27H,4,15H2,1-3H3/t19-/m1/s1
InChIKeyUHKATWVCCRPJCX-LJQANCHMSA-N
XLogP5.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (E,3S)-3-acetyloxy-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]pent-4-enoate;ethyl (E,3R)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate;ethyl (E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
CID 161143120
(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
CID 58850460
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
CID 59660746
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?
The IUPAC name of ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate (CID 69239724) is ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate.
What is the SMILES notation for ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?
The canonical SMILES for ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate is CCOC(=O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?
The InChIKey is UHKATWVCCRPJCX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-4-29-23(28)15-19(27)13-14-22-24(17-9-11-18(25)12-10-17)20-7-5-6-8-21(20)26(22)16(2)3/h5-14,16,19,27H,4,15H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate?
ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate has a molecular weight of 395.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate is sourced from PubChem (CID 69239724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).