diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate

C24H20ClFN2O6 — CID 118140174

IUPACdiethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2F)c2c([nH]c1=O)c1cc(Cl)ccc1n2C(=O)OCC
InChIInChI=1S/C24H20ClFN2O6/c1-4-33-23(30)18-17(13-7-6-8-16(32-3)19(13)26)21-20(27-22(18)29)14-11-12(25)9-10-15(14)28(21)24(31)34-5-2/h6-11H,4-5H2,1-3H3,(H,27,29)
InChIKeyNSIYDTQSACUYCY-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.13
Rot. Bonds5

About diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate

diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate (PubChem CID 118140174) has the molecular formula C24H20ClFN2O6 and a molecular weight of 486.88 g/mol. Its IUPAC name is diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate
PubChem CID118140174
Molecular FormulaC24H20ClFN2O6
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Namediethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2F)c2c([nH]c1=O)c1cc(Cl)ccc1n2C(=O)OCC
InChIInChI=1S/C24H20ClFN2O6/c1-4-33-23(30)18-17(13-7-6-8-16(32-3)19(13)26)21-20(27-22(18)29)14-11-12(25)9-10-15(14)28(21)24(31)34-5-2/h6-11H,4-5H2,1-3H3,(H,27,29)
InChIKeyNSIYDTQSACUYCY-UHFFFAOYSA-N
XLogP5.13
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate?
The IUPAC name of diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate (CID 118140174) is diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate?
The canonical SMILES for diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate is CCOC(=O)c1c(-c2cccc(OC)c2F)c2c([nH]c1=O)c1cc(Cl)ccc1n2C(=O)OCC.
What is the InChIKey of diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate?
The InChIKey is NSIYDTQSACUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O6/c1-4-33-23(30)18-17(13-7-6-8-16(32-3)19(13)26)21-20(27-22(18)29)14-11-12(25)9-10-15(14)28(21)24(31)34-5-2/h6-11H,4-5H2,1-3H3,(H,27,29).
What are the key properties of diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate?
diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate has a molecular weight of 486.88 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-chloro-4-(2-fluoro-3-methoxyphenyl)-2-oxo-1H-pyrido[3,2-b]indole-3,5-dicarboxylate is sourced from PubChem (CID 118140174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).