2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile

C31H26N2O — CID 171781203

IUPAC2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)(c2ccc(O)cc2)c2ccc3c(Cc4ccccc4)c(C)[nH]c3c2)cc1
InChIInChI=1S/C31H26N2O/c1-21-8-10-24(11-9-21)31(20-32,25-12-15-27(34)16-13-25)26-14-17-28-29(22(2)33-30(28)19-26)18-23-6-4-3-5-7-23/h3-17,19,33-34H,18H2,1-2H3
InChIKeyCLFWJSYKXKRSAV-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.94
Rot. Bonds5

About 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile

2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile (PubChem CID 171781203) has the molecular formula C31H26N2O and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
PubChem CID171781203
Molecular FormulaC31H26N2O
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)(c2ccc(O)cc2)c2ccc3c(Cc4ccccc4)c(C)[nH]c3c2)cc1
InChIInChI=1S/C31H26N2O/c1-21-8-10-24(11-9-21)31(20-32,25-12-15-27(34)16-13-25)26-14-17-28-29(22(2)33-30(28)19-26)18-23-6-4-3-5-7-23/h3-17,19,33-34H,18H2,1-2H3
InChIKeyCLFWJSYKXKRSAV-UHFFFAOYSA-N
XLogP6.94
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.94
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-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile (CID 171781203) is 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)(c2ccc(O)cc2)c2ccc3c(Cc4ccccc4)c(C)[nH]c3c2)cc1.
What is the InChIKey of 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
The InChIKey is CLFWJSYKXKRSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O/c1-21-8-10-24(11-9-21)31(20-32,25-12-15-27(34)16-13-25)26-14-17-28-29(22(2)33-30(28)19-26)18-23-6-4-3-5-7-23/h3-17,19,33-34H,18H2,1-2H3.
What are the key properties of 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile?
2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile has a molecular weight of 442.56 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 171781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).