diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

C29H22Cl2FIN2O4 — CID 135060015

About diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060015) has the molecular formula C29H22Cl2FIN2O4 and a molecular weight of 679.31 g/mol. Its IUPAC name is diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
• PubChem CID: 135060015
• Molecular Formula: C29H22Cl2FIN2O4
• Molecular Weight: 679.31 g/mol
• Exact Mass: 678.00
• IUPAC Name: diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
• SMILES: CCOC(=O)N1C(c2ccccc2)=C(I)C(c2cccc(Cl)c2Cl)c2c1n(C(=O)OCC)c1cc(F)ccc21
• InChI: InChI=1S/C29H22Cl2FIN2O4/c1-3-38-28(36)34-21-15-17(32)13-14-18(21)23-22(19-11-8-12-20(30)24(19)31)25(33)26(16-9-6-5-7-10-16)35(27(23)34)29(37)39-4-2/h5-15,22H,3-4H2,1-2H3
• InChIKey: JBUPXNZSGGIVHL-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.31
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The IUPAC name of diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060015) is diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

What is the SMILES notation for diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The canonical SMILES for diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is CCOC(=O)N1C(c2ccccc2)=C(I)C(c2cccc(Cl)c2Cl)c2c1n(C(=O)OCC)c1cc(F)ccc21.

What is the InChIKey of diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The InChIKey is JBUPXNZSGGIVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FIN2O4/c1-3-38-28(36)34-21-15-17(32)13-14-18(21)23-22(19-11-8-12-20(30)24(19)31)25(33)26(16-9-6-5-7-10-16)35(27(23)34)29(37)39-4-2/h5-15,22H,3-4H2,1-2H3.

What are the key properties of diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 679.31 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).