3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

C25H20N4O3S — CID 43936396

About 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one

3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936396) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 43936396
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• SMILES: Cc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)c1
• InChI: InChI=1S/C25H20N4O3S/c1-15-7-8-16(2)21(13-15)28-24(30)23-22(19-5-3-4-6-20(19)26-23)27-25(28)33-14-17-9-11-18(12-10-17)29(31)32/h3-13,26H,14H2,1-2H3
• InChIKey: VEQMAQRYBSEVNR-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 43936396) is 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?

The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)c1.

What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?

The InChIKey is VEQMAQRYBSEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-7-8-16(2)21(13-15)28-24(30)23-22(19-5-3-4-6-20(19)26-23)27-25(28)33-14-17-9-11-18(12-10-17)29(31)32/h3-13,26H,14H2,1-2H3.

What are the key properties of 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?

3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 456.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).