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

C29H24BrIN2O4 — CID 135059764

IUPACdiethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC)c1ccccc21
InChIInChI=1S/C29H24BrIN2O4/c1-3-36-28(34)32-22-13-9-8-12-21(22)24-23(18-14-16-20(30)17-15-18)25(31)26(19-10-6-5-7-11-19)33(27(24)32)29(35)37-4-2/h5-17,23H,3-4H2,1-2H3
InChIKeyBAIYPOKKURHSDM-UHFFFAOYSA-N
MW671.33 g/mol
LogP8.32
Rot. Bonds4

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

diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135059764) has the molecular formula C29H24BrIN2O4 and a molecular weight of 671.33 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135059764
Molecular FormulaC29H24BrIN2O4
Molecular Weight671.33 g/mol
Exact Mass670.00
IUPAC Namediethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC)c1ccccc21
InChIInChI=1S/C29H24BrIN2O4/c1-3-36-28(34)32-22-13-9-8-12-21(22)24-23(18-14-16-20(30)17-15-18)25(31)26(19-10-6-5-7-11-19)33(27(24)32)29(35)37-4-2/h5-17,23H,3-4H2,1-2H3
InChIKeyBAIYPOKKURHSDM-UHFFFAOYSA-N
XLogP8.32
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.33
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135059764) is diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is CCOC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC)c1ccccc21.
What is the InChIKey of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is BAIYPOKKURHSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrIN2O4/c1-3-36-28(34)32-22-13-9-8-12-21(22)24-23(18-14-16-20(30)17-15-18)25(31)26(19-10-6-5-7-11-19)33(27(24)32)29(35)37-4-2/h5-17,23H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 671.33 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).