2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile

C24H18N2O — CID 154129858

IUPAC2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile
SMILESCC(C#N)c1cccc2[nH]c(-c3ccccc3)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C24H18N2O/c1-16(15-25)19-13-8-14-20-21(19)22(24(27)18-11-6-3-7-12-18)23(26-20)17-9-4-2-5-10-17/h2-14,16,26H,1H3
InChIKeyPHOKVSZAUQPQRB-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.69
Rot. Bonds4

About 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile

2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile (PubChem CID 154129858) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile
PubChem CID154129858
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile
SMILESCC(C#N)c1cccc2[nH]c(-c3ccccc3)c(C(=O)c3ccccc3)c12
InChIInChI=1S/C24H18N2O/c1-16(15-25)19-13-8-14-20-21(19)22(24(27)18-11-6-3-7-12-18)23(26-20)17-9-4-2-5-10-17/h2-14,16,26H,1H3
InChIKeyPHOKVSZAUQPQRB-UHFFFAOYSA-N
XLogP5.69
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile?
The IUPAC name of 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile (CID 154129858) is 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile.
What is the SMILES notation for 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile?
The canonical SMILES for 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile is CC(C#N)c1cccc2[nH]c(-c3ccccc3)c(C(=O)c3ccccc3)c12.
What is the InChIKey of 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile?
The InChIKey is PHOKVSZAUQPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c1-16(15-25)19-13-8-14-20-21(19)22(24(27)18-11-6-3-7-12-18)23(26-20)17-9-4-2-5-10-17/h2-14,16,26H,1H3.
What are the key properties of 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile?
2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile has a molecular weight of 350.42 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-2-phenyl-1H-indol-4-yl)propanenitrile is sourced from PubChem (CID 154129858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).