4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole

C22H16ClN3O2 — CID 90395758

About 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole

4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole (PubChem CID 90395758) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole
• PubChem CID: 90395758
• Molecular Formula: C22H16ClN3O2
• Molecular Weight: 389.84 g/mol
• Exact Mass: 389.09
• IUPAC Name: 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1-c1ccccc1)[nH]c1ccnc(Cl)c12
• InChI: InChI=1S/C22H16ClN3O2/c1-12-19(21(28-26-12)13-6-4-3-5-7-13)15-10-17-14(11-18(15)27-2)20-16(25-17)8-9-24-22(20)23/h3-11,25H,1-2H3
• InChIKey: ZNSLXIRTXSYRBI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.84
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?

The IUPAC name of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole (CID 90395758) is 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole.

What is the SMILES notation for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?

The canonical SMILES for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1-c1ccccc1)[nH]c1ccnc(Cl)c12.

What is the InChIKey of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?

The InChIKey is ZNSLXIRTXSYRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-12-19(21(28-26-12)13-6-4-3-5-7-13)15-10-17-14(11-18(15)27-2)20-16(25-17)8-9-24-22(20)23/h3-11,25H,1-2H3.

What are the key properties of 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole?

4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole has a molecular weight of 389.84 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3-methyl-5-phenyl-1,2-oxazole is sourced from PubChem (CID 90395758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).