2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol

C27H27FN2O3 — CID 29185313

IUPAC2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C27H27FN2O3/c1-32-20-10-11-23(24(28)16-20)27-26-22(21-4-2-3-5-25(21)29-26)12-13-30(27)17-18-6-8-19(9-7-18)33-15-14-31/h2-11,16,27,29,31H,12-15,17H2,1H3/t27-/m0/s1
InChIKeyXPXPAQYHWZIMEM-MHZLTWQESA-N
MW446.52 g/mol
LogP4.83
Rot. Bonds7

About 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol

2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol (PubChem CID 29185313) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
PubChem CID29185313
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C27H27FN2O3/c1-32-20-10-11-23(24(28)16-20)27-26-22(21-4-2-3-5-25(21)29-26)12-13-30(27)17-18-6-8-19(9-7-18)33-15-14-31/h2-11,16,27,29,31H,12-15,17H2,1H3/t27-/m0/s1
InChIKeyXPXPAQYHWZIMEM-MHZLTWQESA-N
XLogP4.83
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 25304414
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42121348
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807
[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42460613
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102463

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol (CID 29185313) is 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol is COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c(F)c1.
What is the InChIKey of 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?
The InChIKey is XPXPAQYHWZIMEM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-32-20-10-11-23(24(28)16-20)27-26-22(21-4-2-3-5-25(21)29-26)12-13-30(27)17-18-6-8-19(9-7-18)33-15-14-31/h2-11,16,27,29,31H,12-15,17H2,1H3/t27-/m0/s1.
What are the key properties of 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?
2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol has a molecular weight of 446.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 29185313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).