3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile

C23H16N4 — CID 137375939

IUPAC3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc(Cn2cc(-c3cccc(N)c3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H16N4/c24-12-16-4-6-17(7-5-16)14-27-15-22(19-2-1-3-20(26)11-19)21-10-18(13-25)8-9-23(21)27/h1-11,15H,14,26H2
InChIKeyHVNPRKVUPDROTG-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.68
Rot. Bonds3

About 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile

3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile (PubChem CID 137375939) has the molecular formula C23H16N4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile
PubChem CID137375939
Molecular FormulaC23H16N4
Molecular Weight348.41 g/mol
Exact Mass348.14
IUPAC Name3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc(Cn2cc(-c3cccc(N)c3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H16N4/c24-12-16-4-6-17(7-5-16)14-27-15-22(19-2-1-3-20(26)11-19)21-10-18(13-25)8-9-23(21)27/h1-11,15H,14,26H2
InChIKeyHVNPRKVUPDROTG-UHFFFAOYSA-N
XLogP4.68
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile?
The IUPAC name of 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile (CID 137375939) is 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile.
What is the SMILES notation for 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile?
The canonical SMILES for 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile is N#Cc1ccc(Cn2cc(-c3cccc(N)c3)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile?
The InChIKey is HVNPRKVUPDROTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4/c24-12-16-4-6-17(7-5-16)14-27-15-22(19-2-1-3-20(26)11-19)21-10-18(13-25)8-9-23(21)27/h1-11,15H,14,26H2.
What are the key properties of 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile?
3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile is sourced from PubChem (CID 137375939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).