2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile

C24H33F3N2O2 — CID 141233865

IUPAC2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCCCC(CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F)OC
InChIInChI=1S/C24H33F3N2O2/c1-6-7-8-19(31-5)13-22(3,4)15-23(30,24(25,26)27)12-18-11-20-16(2)9-17(14-28)10-21(20)29-18/h9-11,19,29-30H,6-8,12-13,15H2,1-5H3
InChIKeyUDEZRMIRIHSKJL-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.20
Rot. Bonds10

About 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile

2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 141233865) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID141233865
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCCCC(CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F)OC
InChIInChI=1S/C24H33F3N2O2/c1-6-7-8-19(31-5)13-22(3,4)15-23(30,24(25,26)27)12-18-11-20-16(2)9-17(14-28)10-21(20)29-18/h9-11,19,29-30H,6-8,12-13,15H2,1-5H3
InChIKeyUDEZRMIRIHSKJL-UHFFFAOYSA-N
XLogP6.20
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile (CID 141233865) is 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile is CCCCC(CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F)OC.
What is the InChIKey of 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is UDEZRMIRIHSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c1-6-7-8-19(31-5)13-22(3,4)15-23(30,24(25,26)27)12-18-11-20-16(2)9-17(14-28)10-21(20)29-18/h9-11,19,29-30H,6-8,12-13,15H2,1-5H3.
What are the key properties of 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 141233865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).