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

C24H26FNO5 — CID 131750726

IUPAC(E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-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)c2ccc(O)cc21
InChIInChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1
InChIKeyWSYBZSUCJJHTIP-CLFQVBOOSA-N
MW427.47 g/mol
LogP4.33
Rot. Bonds8

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

(E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 131750726) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID131750726
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name(E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-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)c2ccc(O)cc21
InChIInChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1
InChIKeyWSYBZSUCJJHTIP-CLFQVBOOSA-N
XLogP4.33
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 131750726) is (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-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)c2ccc(O)cc21.
What is the InChIKey of (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is WSYBZSUCJJHTIP-CLFQVBOOSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1.
What are the key properties of (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 427.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-7-[3-(4-fluorophenyl)-6-hydroxy-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 131750726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).