(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol

C26H34FNO5 — CID 91595621

IUPAC(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC=O)c(-c2ccc(F)cc2)c2ccccc21.CO.CO
InChIInChI=1S/C24H26FNO3.2CH4O/c1-16(2)26-22-6-4-3-5-21(22)24(17-7-9-18(25)10-8-17)23(26)12-11-19(28)15-20(29)13-14-27;2*1-2/h3-12,14,16,19-20,28-29H,13,15H2,1-2H3;2*2H,1H3/b12-11+;;/t19-,20+;;/m1../s1
InChIKeyBUEJXBQPQQVKQK-ATEBZAQISA-N
MW459.56 g/mol
LogP3.96
Rot. Bonds8

About (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol

(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol (PubChem CID 91595621) has the molecular formula C26H34FNO5 and a molecular weight of 459.56 g/mol. Its IUPAC name is (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol.

Molecular Properties

Compound Name(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol
PubChem CID91595621
Molecular FormulaC26H34FNO5
Molecular Weight459.56 g/mol
Exact Mass459.24
IUPAC Name(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC=O)c(-c2ccc(F)cc2)c2ccccc21.CO.CO
InChIInChI=1S/C24H26FNO3.2CH4O/c1-16(2)26-22-6-4-3-5-21(22)24(17-7-9-18(25)10-8-17)23(26)12-11-19(28)15-20(29)13-14-27;2*1-2/h3-12,14,16,19-20,28-29H,13,15H2,1-2H3;2*2H,1H3/b12-11+;;/t19-,20+;;/m1../s1
InChIKeyBUEJXBQPQQVKQK-ATEBZAQISA-N
XLogP3.96
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
CID 59660746
(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
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,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121
(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
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid
CID 163202816

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol?
The IUPAC name of (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol (CID 91595621) is (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol.
What is the SMILES notation for (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol?
The canonical SMILES for (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC=O)c(-c2ccc(F)cc2)c2ccccc21.CO.CO.
What is the InChIKey of (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol?
The InChIKey is BUEJXBQPQQVKQK-ATEBZAQISA-N. The full InChI is InChI=1S/C24H26FNO3.2CH4O/c1-16(2)26-22-6-4-3-5-21(22)24(17-7-9-18(25)10-8-17)23(26)12-11-19(28)15-20(29)13-14-27;2*1-2/h3-12,14,16,19-20,28-29H,13,15H2,1-2H3;2*2H,1H3/b12-11+;;/t19-,20+;;/m1../s1.
What are the key properties of (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol?
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol has a molecular weight of 459.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enal;methanol is sourced from PubChem (CID 91595621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).