ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C20H18F2N2O2 — CID 12629899

IUPACethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C20H18F2N2O2/c1-2-26-20(25)23-10-9-19-17(12-23)16-11-14(22)5-8-18(16)24(19)15-6-3-13(21)4-7-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyWMNWXHQXKGCUKL-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.42
Rot. Bonds2

About ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 12629899) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID12629899
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Nameethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C20H18F2N2O2/c1-2-26-20(25)23-10-9-19-17(12-23)16-11-14(22)5-8-18(16)24(19)15-6-3-13(21)4-7-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyWMNWXHQXKGCUKL-UHFFFAOYSA-N
XLogP4.42
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 12629899) is ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCOC(=O)N1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WMNWXHQXKGCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-2-26-20(25)23-10-9-19-17(12-23)16-11-14(22)5-8-18(16)24(19)15-6-3-13(21)4-7-15/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 12629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).