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

C25H20N4O5S — CID 16817004

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

3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16817004) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 16817004
• Molecular Formula: C25H20N4O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.12
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• SMILES: COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC
• InChI: InChI=1S/C25H20N4O5S/c1-33-20-12-11-17(13-21(20)34-2)28-24(30)23-22(18-5-3-4-6-19(18)26-23)27-25(28)35-14-15-7-9-16(10-8-15)29(31)32/h3-13,26H,14H2,1-2H3
• InChIKey: RKXFOUWMQHEPGH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 112.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 16817004) is 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC.

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

The InChIKey is RKXFOUWMQHEPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-33-20-12-11-17(13-21(20)34-2)28-24(30)23-22(18-5-3-4-6-19(18)26-23)27-25(28)35-14-15-7-9-16(10-8-15)29(31)32/h3-13,26H,14H2,1-2H3.

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

3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 488.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16817004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).