2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H18Cl2N4O — CID 46854997

About 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46854997) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 46854997
• Molecular Formula: C22H18Cl2N4O
• Molecular Weight: 425.32 g/mol
• Exact Mass: 424.09
• IUPAC Name: 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2nc(Cl)cc(Cl)n2)cc1
• InChI: InChI=1S/C22H18Cl2N4O/c1-29-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)25-20)10-11-28(21)22-26-18(23)12-19(24)27-22/h2-9,12,21,25H,10-11H2,1H3
• InChIKey: QJVPLPZFLYTWJW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.32
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46854997) is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2nc(Cl)cc(Cl)n2)cc1.

What is the InChIKey of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is QJVPLPZFLYTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c1-29-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)25-20)10-11-28(21)22-26-18(23)12-19(24)27-22/h2-9,12,21,25H,10-11H2,1H3.

What are the key properties of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 425.32 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46854997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).