2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile

C17H12N4 — CID 133496710

IUPAC2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile
SMILESCc1cc2cc(Nc3c(C#N)cccc3C#N)ccc2[nH]1
InChIInChI=1S/C17H12N4/c1-11-7-14-8-15(5-6-16(14)20-11)21-17-12(9-18)3-2-4-13(17)10-19/h2-8,20-21H,1H3
InChIKeyNWBFUSTYLUFFJN-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.96
Rot. Bonds2

About 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile

2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile (PubChem CID 133496710) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile
PubChem CID133496710
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile
SMILESCc1cc2cc(Nc3c(C#N)cccc3C#N)ccc2[nH]1
InChIInChI=1S/C17H12N4/c1-11-7-14-8-15(5-6-16(14)20-11)21-17-12(9-18)3-2-4-13(17)10-19/h2-8,20-21H,1H3
InChIKeyNWBFUSTYLUFFJN-UHFFFAOYSA-N
XLogP3.96
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile (CID 133496710) is 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile is Cc1cc2cc(Nc3c(C#N)cccc3C#N)ccc2[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile?
The InChIKey is NWBFUSTYLUFFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-11-7-14-8-15(5-6-16(14)20-11)21-17-12(9-18)3-2-4-13(17)10-19/h2-8,20-21H,1H3.
What are the key properties of 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile?
2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-indol-5-yl)amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 133496710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).