4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide

C26H24N4O — CID 3895641

IUPAC4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N4O/c1-30(2)21-13-11-19(12-14-21)23(24-17-28-25-6-4-3-5-22(24)25)16-29-26(31)20-9-7-18(15-27)8-10-20/h3-14,17,23,28H,16H2,1-2H3,(H,29,31)
InChIKeyWHXKFLYJKZTGTN-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.67
Rot. Bonds6

About 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide

4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 3895641) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
PubChem CID3895641
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N4O/c1-30(2)21-13-11-19(12-14-21)23(24-17-28-25-6-4-3-5-22(24)25)16-29-26(31)20-9-7-18(15-27)8-10-20/h3-14,17,23,28H,16H2,1-2H3,(H,29,31)
InChIKeyWHXKFLYJKZTGTN-UHFFFAOYSA-N
XLogP4.67
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide (CID 3895641) is 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide is CN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
The InChIKey is WHXKFLYJKZTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-30(2)21-13-11-19(12-14-21)23(24-17-28-25-6-4-3-5-22(24)25)16-29-26(31)20-9-7-18(15-27)8-10-20/h3-14,17,23,28H,16H2,1-2H3,(H,29,31).
What are the key properties of 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide?
4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 408.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 3895641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).