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

C23H31F3N2O2 — CID 141233862

IUPAC2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCCCC(O)CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H31F3N2O2/c1-5-6-7-18(29)12-21(3,4)14-22(30,23(24,25)26)11-17-10-19-15(2)8-16(13-27)9-20(19)28-17/h8-10,18,28-30H,5-7,11-12,14H2,1-4H3
InChIKeyPFLBNNCMHGQRED-UHFFFAOYSA-N
MW424.51 g/mol
LogP5.54
Rot. Bonds9

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

2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 141233862) has the molecular formula C23H31F3N2O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID141233862
Molecular FormulaC23H31F3N2O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCCCCC(O)CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C23H31F3N2O2/c1-5-6-7-18(29)12-21(3,4)14-22(30,23(24,25)26)11-17-10-19-15(2)8-16(13-27)9-20(19)28-17/h8-10,18,28-30H,5-7,11-12,14H2,1-4H3
InChIKeyPFLBNNCMHGQRED-UHFFFAOYSA-N
XLogP5.54
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile (CID 141233862) is 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile is CCCCC(O)CC(C)(C)CC(O)(Cc1cc2c(C)cc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is PFLBNNCMHGQRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O2/c1-5-6-7-18(29)12-21(3,4)14-22(30,23(24,25)26)11-17-10-19-15(2)8-16(13-27)9-20(19)28-17/h8-10,18,28-30H,5-7,11-12,14H2,1-4H3.
What are the key properties of 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile?
2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 424.51 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)decyl]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 141233862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).