3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole

C19H13BrN4O2S — CID 50991543

IUPAC3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
SMILESCSc1nccc(-n2cc(Br)c3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1
InChIInChI=1S/C19H13BrN4O2S/c1-27-19-21-8-7-18(22-19)23-11-16(20)15-6-5-13(10-17(15)23)12-3-2-4-14(9-12)24(25)26/h2-11H,1H3
InChIKeyRBFXFEDLZOUVFF-UHFFFAOYSA-N
MW441.31 g/mol
LogP5.48
Rot. Bonds4

About 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole

3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole (PubChem CID 50991543) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole.

Molecular Properties

Compound Name3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
PubChem CID50991543
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
SMILESCSc1nccc(-n2cc(Br)c3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1
InChIInChI=1S/C19H13BrN4O2S/c1-27-19-21-8-7-18(22-19)23-11-16(20)15-6-5-13(10-17(15)23)12-3-2-4-14(9-12)24(25)26/h2-11H,1H3
InChIKeyRBFXFEDLZOUVFF-UHFFFAOYSA-N
XLogP5.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The IUPAC name of 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole (CID 50991543) is 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole.
What is the SMILES notation for 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The canonical SMILES for 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole is CSc1nccc(-n2cc(Br)c3ccc(-c4cccc([N+](=O)[O-])c4)cc32)n1.
What is the InChIKey of 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The InChIKey is RBFXFEDLZOUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c1-27-19-21-8-7-18(22-19)23-11-16(20)15-6-5-13(10-17(15)23)12-3-2-4-14(9-12)24(25)26/h2-11H,1H3.
What are the key properties of 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole has a molecular weight of 441.31 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole is sourced from PubChem (CID 50991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).