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

C26H27F4NO6 — CID 75202666

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

(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 75202666) has the molecular formula C26H27F4NO6 and a molecular weight of 525.50 g/mol. Its IUPAC name is (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 75202666
• Molecular Formula: C26H27F4NO6
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.18
• IUPAC Name: (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26FNO4.C2HF3O2/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;3-2(4,5)1(6)7/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);(H,6,7)/b12-11+;/t18-,19-;/m1./s1
• InChIKey: FHAIBLDDMJDNKP-NRFPMOEYSA-N
• XLogP: 5.26
• TPSA: 119.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-enoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (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) is (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FHAIBLDDMJDNKP-NRFPMOEYSA-N. The full InChI is InChI=1S/C24H26FNO4.C2HF3O2/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;3-2(4,5)1(6)7/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);(H,6,7)/b12-11+;/t18-,19-;/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-enoic acid;2,2,2-trifluoroacetic acid?

(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 525.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75202666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).