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

C24H26FNO4 — CID 69364086

IUPAC(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cccc2[nH]c(/C=C/C(O)CC(O)CC(=O)O)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H26FNO4/c1-14(2)19-4-3-5-20-24(19)23(15-6-8-16(25)9-7-15)21(26-20)11-10-17(27)12-18(28)13-22(29)30/h3-11,14,17-18,26-28H,12-13H2,1-2H3,(H,29,30)/b11-10+
InChIKeyZMWSQGBAWOKAOU-ZHACJKMWSA-N
MW411.47 g/mol
LogP4.70
Rot. Bonds8

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

(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 69364086) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID69364086
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cccc2[nH]c(/C=C/C(O)CC(O)CC(=O)O)c(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H26FNO4/c1-14(2)19-4-3-5-20-24(19)23(15-6-8-16(25)9-7-15)21(26-20)11-10-17(27)12-18(28)13-22(29)30/h3-11,14,17-18,26-28H,12-13H2,1-2H3,(H,29,30)/b11-10+
InChIKeyZMWSQGBAWOKAOU-ZHACJKMWSA-N
XLogP4.70
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-7-[7-(4-fluorophenyl)-4-oxo-3-propan-2-yl-1H-quinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70263614
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57270535
(E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 23047409
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56991074
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;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57311584

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 69364086) is (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1cccc2[nH]c(/C=C/C(O)CC(O)CC(=O)O)c(-c3ccc(F)cc3)c12.
What is the InChIKey of (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZMWSQGBAWOKAOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-14(2)19-4-3-5-20-24(19)23(15-6-8-16(25)9-7-15)21(26-20)11-10-17(27)12-18(28)13-22(29)30/h3-11,14,17-18,26-28H,12-13H2,1-2H3,(H,29,30)/b11-10+.
What are the key properties of (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 411.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 69364086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).