sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate

C24H27FNNaO5 — CID 71312069

IUPACsodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.O.[Na+]
InChIInChI=1S/C24H26FNO4.Na.H2O/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;;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);;1H2/q;+1;/p-1/b12-11+;;/t18-,19-;;/m1../s1
InChIKeyKKEMYLLTGGQWCE-PMRANXHDSA-M
MW451.47 g/mol
LogP-0.53
Rot. Bonds8

About sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate

sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate (PubChem CID 71312069) has the molecular formula C24H27FNNaO5 and a molecular weight of 451.47 g/mol. Its IUPAC name is sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate.

Molecular Properties

Compound Namesodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate
PubChem CID71312069
Molecular FormulaC24H27FNNaO5
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Namesodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate
SMILESCC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.O.[Na+]
InChIInChI=1S/C24H26FNO4.Na.H2O/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;;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);;1H2/q;+1;/p-1/b12-11+;;/t18-,19-;;/m1../s1
InChIKeyKKEMYLLTGGQWCE-PMRANXHDSA-M
XLogP-0.53
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate?
The IUPAC name of sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate (CID 71312069) is sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate.
What is the SMILES notation for sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate?
The canonical SMILES for sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.O.[Na+].
What is the InChIKey of sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate?
The InChIKey is KKEMYLLTGGQWCE-PMRANXHDSA-M. The full InChI is InChI=1S/C24H26FNO4.Na.H2O/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;;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);;1H2/q;+1;/p-1/b12-11+;;/t18-,19-;;/m1../s1.
What are the key properties of sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate?
sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate has a molecular weight of 451.47 g/mol, XLogP of -0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate;hydrate is sourced from PubChem (CID 71312069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).