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

C29H23BrFIN2O4 — CID 135060110

IUPACdiethyl 4-(4-bromophenyl)-7-fluoro-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)c1cc(F)ccc21
InChIInChI=1S/C29H23BrFIN2O4/c1-3-37-28(35)33-22-16-20(31)14-15-21(22)24-23(17-10-12-19(30)13-11-17)25(32)26(18-8-6-5-7-9-18)34(27(24)33)29(36)38-4-2/h5-16,23H,3-4H2,1-2H3
InChIKeyIJFKWMNMTNEPDS-UHFFFAOYSA-N
MW689.32 g/mol
LogP8.46
Rot. Bonds4

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

diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060110) has the molecular formula C29H23BrFIN2O4 and a molecular weight of 689.32 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060110
Molecular FormulaC29H23BrFIN2O4
Molecular Weight689.32 g/mol
Exact Mass687.99
IUPAC Namediethyl 4-(4-bromophenyl)-7-fluoro-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)c1cc(F)ccc21
InChIInChI=1S/C29H23BrFIN2O4/c1-3-37-28(35)33-22-16-20(31)14-15-21(22)24-23(17-10-12-19(30)13-11-17)25(32)26(18-8-6-5-7-9-18)34(27(24)33)29(36)38-4-2/h5-16,23H,3-4H2,1-2H3
InChIKeyIJFKWMNMTNEPDS-UHFFFAOYSA-N
XLogP8.46
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.32
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135059758
diethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059911
diethyl 4-(2-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059963
Ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060193
diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060439
diethyl 4-(4-chlorophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 52921009
diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059764
Ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate
CID 135059910
Ethyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060198
bis(2-methylpropyl) 4-(4-bromophenyl)-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060199
2-Methylpropyl 4-(4-bromophenyl)-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060324
bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060327

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060110) is diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)-7-fluoro-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)c1cc(F)ccc21.
What is the InChIKey of diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is IJFKWMNMTNEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrFIN2O4/c1-3-37-28(35)33-22-16-20(31)14-15-21(22)24-23(17-10-12-19(30)13-11-17)25(32)26(18-8-6-5-7-9-18)34(27(24)33)29(36)38-4-2/h5-16,23H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
diethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 689.32 g/mol, XLogP of 8.46, 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)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).