2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

C25H22N4O — CID 118552158

IUPAC2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N
InChIInChI=1S/C25H22N4O/c26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h1-9,14-15,28H,10-13,27H2
InChIKeyFHTVANGBJRBCMC-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.79
Rot. Bonds3

About 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118552158) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118552158
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N
InChIInChI=1S/C25H22N4O/c26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h1-9,14-15,28H,10-13,27H2
InChIKeyFHTVANGBJRBCMC-UHFFFAOYSA-N
XLogP4.79
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118552158) is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.
What is the InChIKey of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is FHTVANGBJRBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h1-9,14-15,28H,10-13,27H2.
What are the key properties of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 394.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118552158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).