1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile

C20H13BrN4 — CID 68874769

IUPAC1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccncc1)(c1cccc(Br)c1)N=C2N
InChIInChI=1S/C20H13BrN4/c21-16-3-1-2-15(11-16)20(14-6-8-24-9-7-14)18-10-13(12-22)4-5-17(18)19(23)25-20/h1-11H,(H2,23,25)
InChIKeySTEWZHJKXNMLCO-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.73
Rot. Bonds2

About 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile

1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile (PubChem CID 68874769) has the molecular formula C20H13BrN4 and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile.

Molecular Properties

Compound Name1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile
PubChem CID68874769
Molecular FormulaC20H13BrN4
Molecular Weight389.26 g/mol
Exact Mass388.03
IUPAC Name1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccncc1)(c1cccc(Br)c1)N=C2N
InChIInChI=1S/C20H13BrN4/c21-16-3-1-2-15(11-16)20(14-6-8-24-9-7-14)18-10-13(12-22)4-5-17(18)19(23)25-20/h1-11H,(H2,23,25)
InChIKeySTEWZHJKXNMLCO-UHFFFAOYSA-N
XLogP3.73
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile?
The IUPAC name of 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile (CID 68874769) is 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile.
What is the SMILES notation for 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile?
The canonical SMILES for 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile is N#Cc1ccc2c(c1)C(c1ccncc1)(c1cccc(Br)c1)N=C2N.
What is the InChIKey of 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile?
The InChIKey is STEWZHJKXNMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4/c21-16-3-1-2-15(11-16)20(14-6-8-24-9-7-14)18-10-13(12-22)4-5-17(18)19(23)25-20/h1-11H,(H2,23,25).
What are the key properties of 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile?
1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile has a molecular weight of 389.26 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile is sourced from PubChem (CID 68874769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).