2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile

C25H22N2O — CID 171781180

IUPAC2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile
SMILESCc1cc(C(C#N)(c2ccccc2)c2ccc3c(C)c(C)[nH]c3c2)ccc1O
InChIInChI=1S/C25H22N2O/c1-16-13-20(10-12-24(16)28)25(15-26,19-7-5-4-6-8-19)21-9-11-22-17(2)18(3)27-23(22)14-21/h4-14,27-28H,1-3H3
InChIKeyZTLWAFDXOZXRFF-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.66
Rot. Bonds3

About 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile

2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile (PubChem CID 171781180) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile
PubChem CID171781180
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile
SMILESCc1cc(C(C#N)(c2ccccc2)c2ccc3c(C)c(C)[nH]c3c2)ccc1O
InChIInChI=1S/C25H22N2O/c1-16-13-20(10-12-24(16)28)25(15-26,19-7-5-4-6-8-19)21-9-11-22-17(2)18(3)27-23(22)14-21/h4-14,27-28H,1-3H3
InChIKeyZTLWAFDXOZXRFF-UHFFFAOYSA-N
XLogP5.66
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.66
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-hydroxy-3-methylphenyl)-2-phenylacetonitrile?
The IUPAC name of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile (CID 171781180) is 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile?
The canonical SMILES for 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile is Cc1cc(C(C#N)(c2ccccc2)c2ccc3c(C)c(C)[nH]c3c2)ccc1O.
What is the InChIKey of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile?
The InChIKey is ZTLWAFDXOZXRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c1-16-13-20(10-12-24(16)28)25(15-26,19-7-5-4-6-8-19)21-9-11-22-17(2)18(3)27-23(22)14-21/h4-14,27-28H,1-3H3.
What are the key properties of 2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile?
2-(2,3-dimethyl-1H-indol-6-yl)-2-(4-hydroxy-3-methylphenyl)-2-phenylacetonitrile has a molecular weight of 366.46 g/mol, XLogP of 5.66, 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-hydroxy-3-methylphenyl)-2-phenylacetonitrile is sourced from PubChem (CID 171781180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).