sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate

C23H23FNNaO4 — CID 76963097

IUPACsodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCn1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C23H24FNO4.Na/c1-2-25-20-6-4-3-5-19(20)23(15-7-9-16(24)10-8-15)21(25)12-11-17(26)13-18(27)14-22(28)29;/h3-12,17-18,26-27H,2,13-14H2,1H3,(H,28,29);/q;+1/p-1/b12-11+;/t17-,18-;/m0./s1
InChIKeyKTBBQAQDAUENCT-YEAYBMRSSA-M
MW419.43 g/mol
LogP-0.26
Rot. Bonds8

About sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 76963097) has the molecular formula C23H23FNNaO4 and a molecular weight of 419.43 g/mol. Its IUPAC name is sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID76963097
Molecular FormulaC23H23FNNaO4
Molecular Weight419.43 g/mol
Exact Mass419.15
IUPAC Namesodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCn1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C23H24FNO4.Na/c1-2-25-20-6-4-3-5-19(20)23(15-7-9-16(24)10-8-15)21(25)12-11-17(26)13-18(27)14-22(28)29;/h3-12,17-18,26-27H,2,13-14H2,1H3,(H,28,29);/q;+1/p-1/b12-11+;/t17-,18-;/m0./s1
InChIKeyKTBBQAQDAUENCT-YEAYBMRSSA-M
XLogP-0.26
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 176997776
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
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
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
(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
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(E,5S)-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-1-ene-3,5-diol
CID 59660746
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944

Frequently Asked Questions

What is the IUPAC name of sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 76963097) is sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate is CCn1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+].
What is the InChIKey of sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is KTBBQAQDAUENCT-YEAYBMRSSA-M. The full InChI is InChI=1S/C23H24FNO4.Na/c1-2-25-20-6-4-3-5-19(20)23(15-7-9-16(24)10-8-15)21(25)12-11-17(26)13-18(27)14-22(28)29;/h3-12,17-18,26-27H,2,13-14H2,1H3,(H,28,29);/q;+1/p-1/b12-11+;/t17-,18-;/m0./s1.
What are the key properties of sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 419.43 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 76963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).