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

C23H19BrN4O2 — CID 53328038

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C23H19BrN4O2/c1-28-12-17(14-6-4-5-7-20(14)28)19-10-15(16(11-25)23(26)27-19)13-8-18(24)22(30-3)21(9-13)29-2/h4-10,12H,1-3H3,(H2,26,27)
InChIKeyVPEWIFRLIIDIKI-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.14
Rot. Bonds4

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

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile (PubChem CID 53328038) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile
PubChem CID53328038
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C23H19BrN4O2/c1-28-12-17(14-6-4-5-7-20(14)28)19-10-15(16(11-25)23(26)27-19)13-8-18(24)22(30-3)21(9-13)29-2/h4-10,12H,1-3H3,(H2,26,27)
InChIKeyVPEWIFRLIIDIKI-UHFFFAOYSA-N
XLogP5.14
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile (CID 53328038) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile is COc1cc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile?
The InChIKey is VPEWIFRLIIDIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-28-12-17(14-6-4-5-7-20(14)28)19-10-15(16(11-25)23(26)27-19)13-8-18(24)22(30-3)21(9-13)29-2/h4-10,12H,1-3H3,(H2,26,27).
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile has a molecular weight of 463.34 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-(1-methylindol-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 53328038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).