5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile

C23H18N2O2 — CID 59145378

IUPAC5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile
SMILESCOc1cccc(OC)c1-c1ccc(-c2ccc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C23H18N2O2/c1-26-21-4-3-5-22(27-2)23(21)16-8-6-15(7-9-16)17-10-11-20-19(12-17)18(13-24)14-25-20/h3-12,14,25H,1-2H3
InChIKeyPVEFZBAYMMIZPQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.39
Rot. Bonds4

About 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile

5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile (PubChem CID 59145378) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile
PubChem CID59145378
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile
SMILESCOc1cccc(OC)c1-c1ccc(-c2ccc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C23H18N2O2/c1-26-21-4-3-5-22(27-2)23(21)16-8-6-15(7-9-16)17-10-11-20-19(12-17)18(13-24)14-25-20/h3-12,14,25H,1-2H3
InChIKeyPVEFZBAYMMIZPQ-UHFFFAOYSA-N
XLogP5.39
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile?
The IUPAC name of 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile (CID 59145378) is 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile is COc1cccc(OC)c1-c1ccc(-c2ccc3[nH]cc(C#N)c3c2)cc1.
What is the InChIKey of 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile?
The InChIKey is PVEFZBAYMMIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-26-21-4-3-5-22(27-2)23(21)16-8-6-15(7-9-16)17-10-11-20-19(12-17)18(13-24)14-25-20/h3-12,14,25H,1-2H3.
What are the key properties of 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile?
5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 59145378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).