2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile

C22H17BrN4O2 — CID 53329636

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H17BrN4O2/c1-28-20-8-12(7-17(23)21(20)29-2)14-9-19(27-22(25)15(14)10-24)16-11-26-18-6-4-3-5-13(16)18/h3-9,11,26H,1-2H3,(H2,25,27)
InChIKeyRSHWMLMDIAENBM-UHFFFAOYSA-N
MW449.31 g/mol
LogP5.13
Rot. Bonds4

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile (PubChem CID 53329636) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
PubChem CID53329636
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H17BrN4O2/c1-28-20-8-12(7-17(23)21(20)29-2)14-9-19(27-22(25)15(14)10-24)16-11-26-18-6-4-3-5-13(16)18/h3-9,11,26H,1-2H3,(H2,25,27)
InChIKeyRSHWMLMDIAENBM-UHFFFAOYSA-N
XLogP5.13
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 1c
CID 24866677
2-amino-6-(5-fluoro-1H-indol-3-yl)-4-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
CID 53328037
2-Amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile
CID 53328038
2-amino-6-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 53329635
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(5-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile
CID 53329802
2-Amino-6-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 53329979
2-Amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
CID 10137258
4-(3-Bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 10341549
2-Amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 16048551
2-amino-6-(1H-indol-3-yl)-4-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
CID 53329637
2-amino-6-(6-fluoro-1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 53329803
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(6-fluoro-1H-indol-3-yl)pyridine-3-carbonitrile
CID 53329804

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile (CID 53329636) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile is COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile?
The InChIKey is RSHWMLMDIAENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c1-28-20-8-12(7-17(23)21(20)29-2)14-9-19(27-22(25)15(14)10-24)16-11-26-18-6-4-3-5-13(16)18/h3-9,11,26H,1-2H3,(H2,25,27).
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile has a molecular weight of 449.31 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 53329636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).