(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid

C25H30FNO7S — CID 175141944

IUPAC(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
SMILESCC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.CS(=O)(=O)O
InChIInChI=1S/C24H26FNO4.CH4O3S/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;1-5(2,3)4/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);1H3,(H,2,3,4)/b12-11+;
InChIKeyZAARVEIUHNIKMY-CALJPSDSSA-N
MW507.58 g/mol
LogP4.13
Rot. Bonds8

About (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid

(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid (PubChem CID 175141944) has the molecular formula C25H30FNO7S and a molecular weight of 507.58 g/mol. Its IUPAC name is (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
PubChem CID175141944
Molecular FormulaC25H30FNO7S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
SMILESCC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.CS(=O)(=O)O
InChIInChI=1S/C24H26FNO4.CH4O3S/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;1-5(2,3)4/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);1H3,(H,2,3,4)/b12-11+;
InChIKeyZAARVEIUHNIKMY-CALJPSDSSA-N
XLogP4.13
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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)-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
(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
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,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
CID 59660746
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-enal;methanol
CID 91595621
(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
CID 58850460

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid?
The IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid (CID 175141944) is (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid.
What is the SMILES notation for (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid?
The canonical SMILES for (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid is CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.CS(=O)(=O)O.
What is the InChIKey of (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid?
The InChIKey is ZAARVEIUHNIKMY-CALJPSDSSA-N. The full InChI is InChI=1S/C24H26FNO4.CH4O3S/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;1-5(2,3)4/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);1H3,(H,2,3,4)/b12-11+;.
What are the key properties of (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid?
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid has a molecular weight of 507.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid is sourced from PubChem (CID 175141944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).