2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile

C25H21FN2O — CID 171781178

IUPAC2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)(c2ccc(O)cc2)c2cc3[nH]c(C)c(C)c3cc2F)cc1
InChIInChI=1S/C25H21FN2O/c1-15-4-6-18(7-5-15)25(14-27,19-8-10-20(29)11-9-19)22-13-24-21(12-23(22)26)16(2)17(3)28-24/h4-13,28-29H,1-3H3
InChIKeyRRLHGUXILMMPPG-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.80
Rot. Bonds3

About 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile

2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile (PubChem CID 171781178) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
PubChem CID171781178
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)(c2ccc(O)cc2)c2cc3[nH]c(C)c(C)c3cc2F)cc1
InChIInChI=1S/C25H21FN2O/c1-15-4-6-18(7-5-15)25(14-27,19-8-10-20(29)11-9-19)22-13-24-21(12-23(22)26)16(2)17(3)28-24/h4-13,28-29H,1-3H3
InChIKeyRRLHGUXILMMPPG-UHFFFAOYSA-N
XLogP5.80
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.80
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-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile (CID 171781178) is 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)(c2ccc(O)cc2)c2cc3[nH]c(C)c(C)c3cc2F)cc1.
What is the InChIKey of 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The InChIKey is RRLHGUXILMMPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O/c1-15-4-6-18(7-5-15)25(14-27,19-8-10-20(29)11-9-19)22-13-24-21(12-23(22)26)16(2)17(3)28-24/h4-13,28-29H,1-3H3.
What are the key properties of 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile has a molecular weight of 384.45 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 171781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).