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

C30H23BrF3IN2O4 — CID 135060439

IUPACdiethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC)c1cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H23BrF3IN2O4/c1-3-40-28(38)36-22-16-19(30(32,33)34)12-15-21(22)24-23(17-10-13-20(31)14-11-17)25(35)26(18-8-6-5-7-9-18)37(27(24)36)29(39)41-4-2/h5-16,23H,3-4H2,1-2H3
InChIKeyZKFTWAPRDPUKSR-UHFFFAOYSA-N
MW739.33 g/mol
LogP9.34
Rot. Bonds4

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

diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060439) has the molecular formula C30H23BrF3IN2O4 and a molecular weight of 739.33 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060439
Molecular FormulaC30H23BrF3IN2O4
Molecular Weight739.33 g/mol
Exact Mass737.98
IUPAC Namediethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2ccc(Br)cc2)c2c1n(C(=O)OCC)c1cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H23BrF3IN2O4/c1-3-40-28(38)36-22-16-19(30(32,33)34)12-15-21(22)24-23(17-10-13-20(31)14-11-17)25(35)26(18-8-6-5-7-9-18)37(27(24)36)29(39)41-4-2/h5-16,23H,3-4H2,1-2H3
InChIKeyZKFTWAPRDPUKSR-UHFFFAOYSA-N
XLogP9.34
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.33
LogP ≤ 59.34
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-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060439) is diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-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(C(F)(F)F)ccc21.
What is the InChIKey of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is ZKFTWAPRDPUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrF3IN2O4/c1-3-40-28(38)36-22-16-19(30(32,33)34)12-15-21(22)24-23(17-10-13-20(31)14-11-17)25(35)26(18-8-6-5-7-9-18)37(27(24)36)29(39)41-4-2/h5-16,23H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 739.33 g/mol, XLogP of 9.34, 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-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).