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

C24H28FNO4 — CID 137436492

IUPAC(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c2ccc(F)cc2)C2C=CC=CC21
InChIInChI=1S/C24H28FNO4/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/h3-12,15,18-21,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-,20?,21?/m0/s1
InChIKeyTUDVGEPRYAOULV-UIVORAHLSA-N
MW413.49 g/mol
LogP3.51
Rot. Bonds8

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

(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 137436492) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID137436492
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c2ccc(F)cc2)C2C=CC=CC21
InChIInChI=1S/C24H28FNO4/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/h3-12,15,18-21,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-,20?,21?/m0/s1
InChIKeyTUDVGEPRYAOULV-UIVORAHLSA-N
XLogP3.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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)-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
disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 14498223
sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 161137952
(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920882
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
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-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 137436492) is (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c2ccc(F)cc2)C2C=CC=CC21.
What is the InChIKey of (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is TUDVGEPRYAOULV-UIVORAHLSA-N. The full InChI is InChI=1S/C24H28FNO4/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/h3-12,15,18-21,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-,20?,21?/m0/s1.
What are the key properties of (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 413.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 137436492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).