[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate

C23H23F4NO5 — CID 87801108

IUPAC[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C23H23F4NO5/c1-21(2,17-9-14(24)5-7-19(17)29)12-22(31,23(25,26)27)11-15-8-13-4-6-16(10-18(13)28-15)33-20(30)32-3/h4-10,28-29,31H,11-12H2,1-3H3
InChIKeyHTZVOYZPGCOZIG-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.36
Rot. Bonds6

About [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate

[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate (PubChem CID 87801108) has the molecular formula C23H23F4NO5 and a molecular weight of 469.43 g/mol. Its IUPAC name is [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate
PubChem CID87801108
Molecular FormulaC23H23F4NO5
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C23H23F4NO5/c1-21(2,17-9-14(24)5-7-19(17)29)12-22(31,23(25,26)27)11-15-8-13-4-6-16(10-18(13)28-15)33-20(30)32-3/h4-10,28-29,31H,11-12H2,1-3H3
InChIKeyHTZVOYZPGCOZIG-UHFFFAOYSA-N
XLogP5.36
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
CID 69372020
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[[6-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
CID 89311700
2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-N,N-dimethyl-1H-indole-6-carboxamide
CID 87313441
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-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
CID 118723171
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
CID 58959967
N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
CID 87313305
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
2-[5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexan-2-yl]-N,N-dimethyl-1H-indole-6-carboxamide
CID 174571426
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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate?
The IUPAC name of [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate (CID 87801108) is [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate.
What is the SMILES notation for [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate?
The canonical SMILES for [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate is COC(=O)Oc1ccc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)[nH]c2c1.
What is the InChIKey of [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate?
The InChIKey is HTZVOYZPGCOZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5/c1-21(2,17-9-14(24)5-7-19(17)29)12-22(31,23(25,26)27)11-15-8-13-4-6-16(10-18(13)28-15)33-20(30)32-3/h4-10,28-29,31H,11-12H2,1-3H3.
What are the key properties of [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate?
[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate has a molecular weight of 469.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate is sourced from PubChem (CID 87801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).