[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone

C28H27FN2O4 — CID 122631810

IUPAC[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone
SMILESCc1c(-c2ccc(O)cc2)n(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(O)cc12
InChIInChI=1S/C28H27FN2O4/c1-18-25-14-23(33)8-11-26(25)31(27(18)20-2-6-22(32)7-3-20)28(34)21-4-9-24(10-5-21)35-13-12-30-16-19(15-29)17-30/h2-11,14,19,32-33H,12-13,15-17H2,1H3
InChIKeyUROGRCNKSGMISG-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.00
Rot. Bonds7

About [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone

[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone (PubChem CID 122631810) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone
PubChem CID122631810
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone
SMILESCc1c(-c2ccc(O)cc2)n(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(O)cc12
InChIInChI=1S/C28H27FN2O4/c1-18-25-14-23(33)8-11-26(25)31(27(18)20-2-6-22(32)7-3-20)28(34)21-4-9-24(10-5-21)35-13-12-30-16-19(15-29)17-30/h2-11,14,19,32-33H,12-13,15-17H2,1H3
InChIKeyUROGRCNKSGMISG-UHFFFAOYSA-N
XLogP5.00
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
2-(3-fluoro-4-hydroxyphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 122622103
4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245
4-[cyclohexylidene-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]phenol
CID 121427054
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol
CID 174448619
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 121423225
[3-(2,3-difluorophenyl)-7-hydroxyquinolin-4-yl]-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methanone
CID 146559751
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631791
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631792

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone?
The IUPAC name of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone (CID 122631810) is [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone.
What is the SMILES notation for [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone?
The canonical SMILES for [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone is Cc1c(-c2ccc(O)cc2)n(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(O)cc12.
What is the InChIKey of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone?
The InChIKey is UROGRCNKSGMISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-18-25-14-23(33)8-11-26(25)31(27(18)20-2-6-22(32)7-3-20)28(34)21-4-9-24(10-5-21)35-13-12-30-16-19(15-29)17-30/h2-11,14,19,32-33H,12-13,15-17H2,1H3.
What are the key properties of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone?
[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone has a molecular weight of 474.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methanone is sourced from PubChem (CID 122631810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).