2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile

C24H19FN2O — CID 171781182

IUPAC2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile
SMILESCc1[nH]c2cc(C(C#N)(c3ccc(O)cc3)c3ccc(F)cc3)ccc2c1C
InChIInChI=1S/C24H19FN2O/c1-15-16(2)27-23-13-19(7-12-22(15)23)24(14-26,17-3-8-20(25)9-4-17)18-5-10-21(28)11-6-18/h3-13,27-28H,1-2H3
InChIKeySLLNOAZXPBCBEI-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.49
Rot. Bonds3

About 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile

2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile (PubChem CID 171781182) has the molecular formula C24H19FN2O and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile
PubChem CID171781182
Molecular FormulaC24H19FN2O
Molecular Weight370.43 g/mol
Exact Mass370.15
IUPAC Name2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile
SMILESCc1[nH]c2cc(C(C#N)(c3ccc(O)cc3)c3ccc(F)cc3)ccc2c1C
InChIInChI=1S/C24H19FN2O/c1-15-16(2)27-23-13-19(7-12-22(15)23)24(14-26,17-3-8-20(25)9-4-17)18-5-10-21(28)11-6-18/h3-13,27-28H,1-2H3
InChIKeySLLNOAZXPBCBEI-UHFFFAOYSA-N
XLogP5.49
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile (CID 171781182) is 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile is Cc1[nH]c2cc(C(C#N)(c3ccc(O)cc3)c3ccc(F)cc3)ccc2c1C.
What is the InChIKey of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile?
The InChIKey is SLLNOAZXPBCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O/c1-15-16(2)27-23-13-19(7-12-22(15)23)24(14-26,17-3-8-20(25)9-4-17)18-5-10-21(28)11-6-18/h3-13,27-28H,1-2H3.
What are the key properties of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile?
2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile has a molecular weight of 370.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-fluorophenyl)-2-(4-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 171781182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).