2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile

C22H17BrN4O3 — CID 102367061

IUPAC2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile
SMILESCNC1=C([N+](=O)[O-])C(c2ccc(C)cc2)C(C#N)=C(c2c[nH]c3ccc(Br)cc23)O1
InChIInChI=1S/C22H17BrN4O3/c1-12-3-5-13(6-4-12)19-16(10-24)21(30-22(25-2)20(19)27(28)29)17-11-26-18-8-7-14(23)9-15(17)18/h3-9,11,19,25-26H,1-2H3
InChIKeyJIMCSJQKAZTXSS-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.95
Rot. Bonds4

About 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile

2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile (PubChem CID 102367061) has the molecular formula C22H17BrN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile
PubChem CID102367061
Molecular FormulaC22H17BrN4O3
Molecular Weight465.31 g/mol
Exact Mass464.05
IUPAC Name2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile
SMILESCNC1=C([N+](=O)[O-])C(c2ccc(C)cc2)C(C#N)=C(c2c[nH]c3ccc(Br)cc23)O1
InChIInChI=1S/C22H17BrN4O3/c1-12-3-5-13(6-4-12)19-16(10-24)21(30-22(25-2)20(19)27(28)29)17-11-26-18-8-7-14(23)9-15(17)18/h3-9,11,19,25-26H,1-2H3
InChIKeyJIMCSJQKAZTXSS-UHFFFAOYSA-N
XLogP4.95
TPSA103.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile (CID 102367061) is 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile is CNC1=C([N+](=O)[O-])C(c2ccc(C)cc2)C(C#N)=C(c2c[nH]c3ccc(Br)cc23)O1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile?
The InChIKey is JIMCSJQKAZTXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3/c1-12-3-5-13(6-4-12)19-16(10-24)21(30-22(25-2)20(19)27(28)29)17-11-26-18-8-7-14(23)9-15(17)18/h3-9,11,19,25-26H,1-2H3.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile?
2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile has a molecular weight of 465.31 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-6-(methylamino)-4-(4-methylphenyl)-5-nitro-4H-pyran-3-carbonitrile is sourced from PubChem (CID 102367061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).