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

C26H17ClFIN2O2 — CID 135059962

IUPACethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Cl)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H17ClFIN2O2/c1-2-33-26(32)31-20-14-18(28)12-13-19(20)22-21(15-8-10-17(27)11-9-15)23(29)24(30-25(22)31)16-6-4-3-5-7-16/h3-14H,2H2,1H3
InChIKeyZCOBDTSIDWCIAP-UHFFFAOYSA-N
MW570.79 g/mol
LogP7.93
Rot. Bonds3

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

ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135059962) has the molecular formula C26H17ClFIN2O2 and a molecular weight of 570.79 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135059962
Molecular FormulaC26H17ClFIN2O2
Molecular Weight570.79 g/mol
Exact Mass570.00
IUPAC Nameethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Cl)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H17ClFIN2O2/c1-2-33-26(32)31-20-14-18(28)12-13-19(20)22-21(15-8-10-17(27)11-9-15)23(29)24(30-25(22)31)16-6-4-3-5-7-16/h3-14H,2H2,1H3
InChIKeyZCOBDTSIDWCIAP-UHFFFAOYSA-N
XLogP7.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.79
LogP ≤ 57.93
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

1-[3-(4-Chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone
CID 90645676
1-[3-(4-Chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone
CID 118713576
Ethyl 4-(4-bromophenyl)-3-iodo-2-phenyl-7-(trifluoromethyl)pyrido[2,3-b]indole-9-carboxylate
CID 135059758
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (CID 135059962) is ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Cl)cc3)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is ZCOBDTSIDWCIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFIN2O2/c1-2-33-26(32)31-20-14-18(28)12-13-19(20)22-21(15-8-10-17(27)11-9-15)23(29)24(30-25(22)31)16-6-4-3-5-7-16/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 570.79 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135059962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).