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

C26H20N4O3S — CID 50991924

IUPAC3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
SMILESCOc1ccc(-c2cn(-c3ccnc(SC)n3)c3cc(-c4cccc([N+](=O)[O-])c4)ccc23)cc1
InChIInChI=1S/C26H20N4O3S/c1-33-21-9-6-17(7-10-21)23-16-29(25-12-13-27-26(28-25)34-2)24-15-19(8-11-22(23)24)18-4-3-5-20(14-18)30(31)32/h3-16H,1-2H3
InChIKeyMGVNNFFEEDQQIR-UHFFFAOYSA-N
MW468.54 g/mol
LogP6.39
Rot. Bonds6

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

3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole (PubChem CID 50991924) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
PubChem CID50991924
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
SMILESCOc1ccc(-c2cn(-c3ccnc(SC)n3)c3cc(-c4cccc([N+](=O)[O-])c4)ccc23)cc1
InChIInChI=1S/C26H20N4O3S/c1-33-21-9-6-17(7-10-21)23-16-29(25-12-13-27-26(28-25)34-2)24-15-19(8-11-22(23)24)18-4-3-5-20(14-18)30(31)32/h3-16H,1-2H3
InChIKeyMGVNNFFEEDQQIR-UHFFFAOYSA-N
XLogP6.39
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The IUPAC name of 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole (CID 50991924) is 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole is COc1ccc(-c2cn(-c3ccnc(SC)n3)c3cc(-c4cccc([N+](=O)[O-])c4)ccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
The InChIKey is MGVNNFFEEDQQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-33-21-9-6-17(7-10-21)23-16-29(25-12-13-27-26(28-25)34-2)24-15-19(8-11-22(23)24)18-4-3-5-20(14-18)30(31)32/h3-16H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole?
3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole has a molecular weight of 468.54 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole is sourced from PubChem (CID 50991924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).