(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol

C24H28FNO2 — CID 59660746

IUPAC(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
SMILESCC[C@H](O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H28FNO2/c1-4-19(27)15-20(28)13-14-23-24(17-9-11-18(25)12-10-17)21-7-5-6-8-22(21)26(23)16(2)3/h5-14,16,19-20,27-28H,4,15H2,1-3H3/b14-13+/t19-,20?/m0/s1
InChIKeyLFGHYLGVMWUHHJ-DURMURCGSA-N
MW381.49 g/mol
LogP5.56
Rot. Bonds7

About (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol

(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol (PubChem CID 59660746) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol.

Molecular Properties

Compound Name(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
PubChem CID59660746
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
SMILESCC[C@H](O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C24H28FNO2/c1-4-19(27)15-20(28)13-14-23-24(17-9-11-18(25)12-10-17)21-7-5-6-8-22(21)26(23)16(2)3/h5-14,16,19-20,27-28H,4,15H2,1-3H3/b14-13+/t19-,20?/m0/s1
InChIKeyLFGHYLGVMWUHHJ-DURMURCGSA-N
XLogP5.56
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol
CID 91595621
(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
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
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
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(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
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944
ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
CID 69239724

Frequently Asked Questions

What is the IUPAC name of (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol?
The IUPAC name of (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol (CID 59660746) is (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol.
What is the SMILES notation for (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol?
The canonical SMILES for (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol is CC[C@H](O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol?
The InChIKey is LFGHYLGVMWUHHJ-DURMURCGSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-4-19(27)15-20(28)13-14-23-24(17-9-11-18(25)12-10-17)21-7-5-6-8-22(21)26(23)16(2)3/h5-14,16,19-20,27-28H,4,15H2,1-3H3/b14-13+/t19-,20?/m0/s1.
What are the key properties of (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol?
(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol has a molecular weight of 381.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol is sourced from PubChem (CID 59660746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).