[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate

C24H25F4NO5 — CID 69372020

IUPAC[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc2c1
InChIInChI=1S/C24H25F4NO5/c1-22(2,18-11-15(25)5-8-20(18)32-3)13-23(31,24(26,27)28)12-16-9-14-10-17(34-21(30)33-4)6-7-19(14)29-16/h5-11,29,31H,12-13H2,1-4H3
InChIKeyRCRFWZNYYJYNHH-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.66
Rot. Bonds7

About [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate

[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate (PubChem CID 69372020) has the molecular formula C24H25F4NO5 and a molecular weight of 483.46 g/mol. Its IUPAC name is [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
PubChem CID69372020
Molecular FormulaC24H25F4NO5
Molecular Weight483.46 g/mol
Exact Mass483.17
IUPAC Name[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc2c1
InChIInChI=1S/C24H25F4NO5/c1-22(2,18-11-15(25)5-8-20(18)32-3)13-23(31,24(26,27)28)12-16-9-14-10-17(34-21(30)33-4)6-7-19(14)29-16/h5-11,29,31H,12-13H2,1-4H3
InChIKeyRCRFWZNYYJYNHH-UHFFFAOYSA-N
XLogP5.66
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate
CID 87801108
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-ol
CID 11384346
2-[(5,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11774981
N-(2-amino-2-oxoethyl)-2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]-1H-indole-5-carboxamide
CID 143024655
2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde
CID 22398484
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
CID 89311699
2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
CID 22398506
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 76667354
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate?
The IUPAC name of [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate (CID 69372020) is [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate.
What is the SMILES notation for [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate?
The canonical SMILES for [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate is COC(=O)Oc1ccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc2c1.
What is the InChIKey of [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate?
The InChIKey is RCRFWZNYYJYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO5/c1-22(2,18-11-15(25)5-8-20(18)32-3)13-23(31,24(26,27)28)12-16-9-14-10-17(34-21(30)33-4)6-7-19(14)29-16/h5-11,29,31H,12-13H2,1-4H3.
What are the key properties of [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate?
[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate has a molecular weight of 483.46 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate is sourced from PubChem (CID 69372020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).