4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol

C29H32FNO3 — CID 54766262

IUPAC4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc(C3c4ccc(O)c(F)c4CC3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C29H32FNO3/c1-18-13-14-31(16-18)19(2)17-34-23-9-5-21(6-10-23)28-24-11-12-27(33)29(30)26(24)15-25(28)20-3-7-22(32)8-4-20/h3-12,18-19,25,28,32-33H,13-17H2,1-2H3/t18-,19+,25?,28?/m1/s1
InChIKeySKKMCNWWJVBHSM-DKGCEJCUSA-N
MW461.58 g/mol
LogP5.82
Rot. Bonds6

About 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol

4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol (PubChem CID 54766262) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol
PubChem CID54766262
Molecular FormulaC29H32FNO3
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Name4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc(C3c4ccc(O)c(F)c4CC3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C29H32FNO3/c1-18-13-14-31(16-18)19(2)17-34-23-9-5-21(6-10-23)28-24-11-12-27(33)29(30)26(24)15-25(28)20-3-7-22(32)8-4-20/h3-12,18-19,25,28,32-33H,13-17H2,1-2H3/t18-,19+,25?,28?/m1/s1
InChIKeySKKMCNWWJVBHSM-DKGCEJCUSA-N
XLogP5.82
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4416
Lasofoxifene
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Nafoxidine Hydrochloride
CID 15805
2'-(4-Hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)spiro[1,3-dihydroindene-2,1'-indene]-5'-ol
CID 9846731
6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 9909681
(2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-2-[4-((S)-2-pyrrolidin-1-yl-propoxy)-phenyl]-chroman-6-ol
CID 11397412
3-(4-fluorophenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766331
3-(3-fluorophenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766789
Lasofoxifene hydrochloride
CID 68779769
2-(4-((S)-2-((R)-3-(fluoromethyl)pyrrolidin-1-yl)propoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 71609990
(2S)-2-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 89634609
US9714221, Example 44
CID 130232322

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol (CID 54766262) is 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol is C[C@@H]1CCN([C@@H](C)COc2ccc(C3c4ccc(O)c(F)c4CC3c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is SKKMCNWWJVBHSM-DKGCEJCUSA-N. The full InChI is InChI=1S/C29H32FNO3/c1-18-13-14-31(16-18)19(2)17-34-23-9-5-21(6-10-23)28-24-11-12-27(33)29(30)26(24)15-25(28)20-3-7-22(32)8-4-20/h3-12,18-19,25,28,32-33H,13-17H2,1-2H3/t18-,19+,25?,28?/m1/s1.
What are the key properties of 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol?
4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 461.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 54766262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).