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

C26H17BrFIN2O2 — CID 135060193

IUPACethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H17BrFIN2O2/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
InChIKeyGVGOGTHSEFCPLV-UHFFFAOYSA-N
MW615.24 g/mol
LogP8.03
Rot. Bonds3

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

ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060193) has the molecular formula C26H17BrFIN2O2 and a molecular weight of 615.24 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135060193
Molecular FormulaC26H17BrFIN2O2
Molecular Weight615.24 g/mol
Exact Mass613.95
IUPAC Nameethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
SMILESCCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21
InChIInChI=1S/C26H17BrFIN2O2/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
InChIKeyGVGOGTHSEFCPLV-UHFFFAOYSA-N
XLogP8.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 58.03
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

benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate
CID 135060341
ethyl 5-amino-8-fluoro-2,3-diphenylimidazo[2,1-a]isoquinoline-6-carboxylate
CID 137350415
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate
CID 46865848
ethyl 6-bromo-3-methoxy-2-methyl-1-phenylcarbazole-9-carboxylate
CID 10320900
ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
CID 143206576
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 2-[2-(4-bromophenyl)-1-phenylindolizin-3-yl]-2-oxoacetate
CID 67106331
3-(4-bromophenyl)-5-fluoro-1-methyl-2-phenylindole
CID 121447553
ethyl 2,3-diphenylbenzo[g]indole-1-carboxylate
CID 102335949
ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
CID 66584724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate (CID 135060193) is ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is CCOC(=O)n1c2cc(F)ccc2c2c(-c3ccc(Br)cc3)c(I)c(-c3ccccc3)nc21.
What is the InChIKey of ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is GVGOGTHSEFCPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrFIN2O2/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-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 615.24 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).