(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H20Cl2N4O3 — CID 77391964

About (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77391964) has the molecular formula C28H20Cl2N4O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77391964
• Molecular Formula: C28H20Cl2N4O3
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.09
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Oc2ncccn2)cc1
• InChI: InChI=1S/C28H20Cl2N4O3/c29-18-4-9-21(10-5-18)37-28(35)34-15-12-22-23-16-19(30)6-11-24(23)33-25(22)26(34)17-2-7-20(8-3-17)36-27-31-13-1-14-32-27/h1-11,13-14,16,26,33H,12,15H2
• InChIKey: GZCMPOOFFAWIFZ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77391964) is (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Oc2ncccn2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GZCMPOOFFAWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3/c29-18-4-9-21(10-5-18)37-28(35)34-15-12-22-23-16-19(30)6-11-24(23)33-25(22)26(34)17-2-7-20(8-3-17)36-27-31-13-1-14-32-27/h1-11,13-14,16,26,33H,12,15H2.

What are the key properties of (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 531.40 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).