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

C30H22Cl2F3IN2O4 — CID 135060437

IUPACdiethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2cccc(Cl)c2Cl)c2c1n(C(=O)OCC)c1cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H22Cl2F3IN2O4/c1-3-41-28(39)37-21-15-17(30(33,34)35)13-14-18(21)23-22(19-11-8-12-20(31)24(19)32)25(36)26(16-9-6-5-7-10-16)38(27(23)37)29(40)42-4-2/h5-15,22H,3-4H2,1-2H3
InChIKeyMVMKHAGBBGIPER-UHFFFAOYSA-N
MW729.32 g/mol
LogP9.88
Rot. Bonds4

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

diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060437) has the molecular formula C30H22Cl2F3IN2O4 and a molecular weight of 729.32 g/mol. Its IUPAC name is diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060437
Molecular FormulaC30H22Cl2F3IN2O4
Molecular Weight729.32 g/mol
Exact Mass728.00
IUPAC Namediethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCCOC(=O)N1C(c2ccccc2)=C(I)C(c2cccc(Cl)c2Cl)c2c1n(C(=O)OCC)c1cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H22Cl2F3IN2O4/c1-3-41-28(39)37-21-15-17(30(33,34)35)13-14-18(21)23-22(19-11-8-12-20(31)24(19)32)25(36)26(16-9-6-5-7-10-16)38(27(23)37)29(40)42-4-2/h5-15,22H,3-4H2,1-2H3
InChIKeyMVMKHAGBBGIPER-UHFFFAOYSA-N
XLogP9.88
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.32
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059759
2-Methylpropyl 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135059760
diethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059911
Ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135059962
diethyl 4-(2-chlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135059963
Ethyl 4-(2-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060014
diethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenyl-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060015
Ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060109
diethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060194
Ethyl 4-(2-chlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135060436
Ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135060438
diethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060439

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060437) is diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-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(C(F)(F)F)ccc21.
What is the InChIKey of diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is MVMKHAGBBGIPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F3IN2O4/c1-3-41-28(39)37-21-15-17(30(33,34)35)13-14-18(21)23-22(19-11-8-12-20(31)24(19)32)25(36)26(16-9-6-5-7-10-16)38(27(23)37)29(40)42-4-2/h5-15,22H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 729.32 g/mol, XLogP of 9.88, 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)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).