ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate

C27H21FN2O3 — CID 132546434

IUPACethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c2nc3ccc(F)cc3c-2n1-c1ccc(OC)cc1
InChIInChI=1S/C27H21FN2O3/c1-3-33-27(31)24-16-21(17-7-5-4-6-8-17)25-26(22-15-18(28)9-14-23(22)29-25)30(24)19-10-12-20(32-2)13-11-19/h4-16H,3H2,1-2H3
InChIKeyYLIMRLMJODXGAB-UHFFFAOYSA-N
MW440.47 g/mol
LogP6.12
Rot. Bonds5

About ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate

ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate (PubChem CID 132546434) has the molecular formula C27H21FN2O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
PubChem CID132546434
Molecular FormulaC27H21FN2O3
Molecular Weight440.47 g/mol
Exact Mass440.15
IUPAC Nameethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c2nc3ccc(F)cc3c-2n1-c1ccc(OC)cc1
InChIInChI=1S/C27H21FN2O3/c1-3-33-27(31)24-16-21(17-7-5-4-6-8-17)25-26(22-15-18(28)9-14-23(22)29-25)30(24)19-10-12-20(32-2)13-11-19/h4-16H,3H2,1-2H3
InChIKeyYLIMRLMJODXGAB-UHFFFAOYSA-N
XLogP6.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-chloro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
CID 132546435
ethyl 1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrido[3,2-b]indole-2-carboxylate
CID 132546432
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 162343089
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 2-benzoyl-1-(4-methoxyphenyl)-5-phenylpyrrole-3-carboxylate
CID 139181936
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl 5-amino-8-fluoro-2,3-diphenylimidazo[2,1-a]isoquinoline-6-carboxylate
CID 137350415
ethyl 2-methoxy-6,11-dioxobenzo[b]acridine-12-carboxylate
CID 15417172
ethyl 4-(6-methoxy-2-phenylquinazolin-4-yl)benzoate
CID 101425278
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
ethyl 1-(2,4-difluorophenyl)indole-2-carboxylate
CID 19820205

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate (CID 132546434) is ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)c2nc3ccc(F)cc3c-2n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate?
The InChIKey is YLIMRLMJODXGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O3/c1-3-33-27(31)24-16-21(17-7-5-4-6-8-17)25-26(22-15-18(28)9-14-23(22)29-25)30(24)19-10-12-20(32-2)13-11-19/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate?
ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate is sourced from PubChem (CID 132546434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).