ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate

C26H16Cl2FIN2O2 — CID 135060109

IUPACethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H16Cl2FIN2O2/c1-2-34-26(33)32-19-13-15(29)11-12-16(19)21-20(17-9-6-10-18(27)22(17)28)23(30)24(31-25(21)32)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyACVONJATTIHFQG-UHFFFAOYSA-N
MW605.23 g/mol
LogP8.58
Rot. Bonds3

About ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate

ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060109) has the molecular formula C26H16Cl2FIN2O2 and a molecular weight of 605.23 g/mol. Its IUPAC name is ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135060109
Molecular FormulaC26H16Cl2FIN2O2
Molecular Weight605.23 g/mol
Exact Mass603.96
IUPAC Nameethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H16Cl2FIN2O2/c1-2-34-26(33)32-19-13-15(29)11-12-16(19)21-20(17-9-6-10-18(27)22(17)28)23(30)24(31-25(21)32)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyACVONJATTIHFQG-UHFFFAOYSA-N
XLogP8.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.23
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060193
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
diethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060437
Ethyl 4-(2,3-dichlorophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135060438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (CID 135060109) is ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2cc(F)ccc2c2c(-c3cccc(Cl)c3Cl)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is ACVONJATTIHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FIN2O2/c1-2-34-26(33)32-19-13-15(29)11-12-16(19)21-20(17-9-6-10-18(27)22(17)28)23(30)24(31-25(21)32)14-7-4-3-5-8-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 605.23 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dichlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).