2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride

C30H24ClN3O — CID 70053840

IUPAC2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1Cn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21
InChIInChI=1S/C30H23N3O.ClH/c31-15-14-23-19-33(18-22-7-2-1-6-21(22)17-32)28-13-12-20(16-27(23)28)24-9-5-10-26-25-8-3-4-11-29(25)34-30(24)26;/h1-13,16,19H,14-15,18,31H2;1H
InChIKeyXIGRBNKMNVISMG-UHFFFAOYSA-N
MW478.00 g/mol
LogP7.05
Rot. Bonds5

About 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride

2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70053840) has the molecular formula C30H24ClN3O and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID70053840
Molecular FormulaC30H24ClN3O
Molecular Weight478.00 g/mol
Exact Mass477.16
IUPAC Name2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1Cn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21
InChIInChI=1S/C30H23N3O.ClH/c31-15-14-23-19-33(18-22-7-2-1-6-21(22)17-32)28-13-12-20(16-27(23)28)24-9-5-10-26-25-8-3-4-11-29(25)34-30(24)26;/h1-13,16,19H,14-15,18,31H2;1H
InChIKeyXIGRBNKMNVISMG-UHFFFAOYSA-N
XLogP7.05
TPSA67.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride (CID 70053840) is 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1Cn1cc(CCN)c2cc(-c3cccc4c3oc3ccccc34)ccc21.
What is the InChIKey of 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is XIGRBNKMNVISMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O.ClH/c31-15-14-23-19-33(18-22-7-2-1-6-21(22)17-32)28-13-12-20(16-27(23)28)24-9-5-10-26-25-8-3-4-11-29(25)34-30(24)26;/h1-13,16,19H,14-15,18,31H2;1H.
What are the key properties of 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride?
2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 478.00 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-5-dibenzofuran-4-ylindol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70053840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).