2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile

C23H22F4N2O2 — CID 22398506

IUPAC2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)7-8-19(18)31-3)13-22(30,23(25,26)27)11-17-9-14-5-4-6-15(12-28)20(14)29-17/h4-10,29-30H,11,13H2,1-3H3
InChIKeyUVNQTHIANKSLKK-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.39
Rot. Bonds6

About 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile

2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile (PubChem CID 22398506) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
PubChem CID22398506
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIInChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)7-8-19(18)31-3)13-22(30,23(25,26)27)11-17-9-14-5-4-6-15(12-28)20(14)29-17/h4-10,29-30H,11,13H2,1-3H3
InChIKeyUVNQTHIANKSLKK-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505
[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
CID 69372020
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
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(1-methylindol-2-yl)methyl]pentan-2-ol
CID 10238042
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
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
CID 67216228
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10126901

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile?
The IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile (CID 22398506) is 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile?
The canonical SMILES for 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile?
The InChIKey is UVNQTHIANKSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)7-8-19(18)31-3)13-22(30,23(25,26)27)11-17-9-14-5-4-6-15(12-28)20(14)29-17/h4-10,29-30H,11,13H2,1-3H3.
What are the key properties of 2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile?
2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile has a molecular weight of 434.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-indole-7-carbonitrile is sourced from PubChem (CID 22398506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).