[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone

C42H41FN2O4 — CID 146428151

IUPAC[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone
SMILESCN1c2cc(OCc3ccccc3)ccc2C(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C42H41FN2O4/c1-44-39-24-37(49-29-31-10-6-3-7-11-31)20-21-38(39)40(41(44)33-12-16-36(17-13-33)48-28-30-8-4-2-5-9-30)42(46)34-14-18-35(19-15-34)47-23-22-45-26-32(25-43)27-45/h2-21,24,32,40-41H,22-23,25-29H2,1H3
InChIKeyGJSGKLTVSYHCML-UHFFFAOYSA-N
MW656.80 g/mol
LogP8.28
Rot. Bonds14

About [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone

[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone (PubChem CID 146428151) has the molecular formula C42H41FN2O4 and a molecular weight of 656.80 g/mol. Its IUPAC name is [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone
PubChem CID146428151
Molecular FormulaC42H41FN2O4
Molecular Weight656.80 g/mol
Exact Mass656.31
IUPAC Name[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone
SMILESCN1c2cc(OCc3ccccc3)ccc2C(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C42H41FN2O4/c1-44-39-24-37(49-29-31-10-6-3-7-11-31)20-21-38(39)40(41(44)33-12-16-36(17-13-33)48-28-30-8-4-2-5-9-30)42(46)34-14-18-35(19-15-34)47-23-22-45-26-32(25-43)27-45/h2-21,24,32,40-41H,22-23,25-29H2,1H3
InChIKeyGJSGKLTVSYHCML-UHFFFAOYSA-N
XLogP8.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone with MolForge

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Related Compounds

4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 161456411
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-phenylacetic acid
CID 87055172
benzoic acid;(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055832
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52949731
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
CID 140870607
6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one
CID 113235020

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone?
The IUPAC name of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone (CID 146428151) is [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone.
What is the SMILES notation for [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone?
The canonical SMILES for [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone is CN1c2cc(OCc3ccccc3)ccc2C(C(=O)c2ccc(OCCN3CC(CF)C3)cc2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone?
The InChIKey is GJSGKLTVSYHCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN2O4/c1-44-39-24-37(49-29-31-10-6-3-7-11-31)20-21-38(39)40(41(44)33-12-16-36(17-13-33)48-28-30-8-4-2-5-9-30)42(46)34-14-18-35(19-15-34)47-23-22-45-26-32(25-43)27-45/h2-21,24,32,40-41H,22-23,25-29H2,1H3.
What are the key properties of [4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone?
[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone has a molecular weight of 656.80 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 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]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone is sourced from PubChem (CID 146428151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).