ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate

C21H15F3N2O2 — CID 162680864

IUPACethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1cnccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)13-3-8-18-16(11-13)17-12-25-10-9-19(17)26(18)15-6-4-14(5-7-15)21(22,23)24/h3-12H,2H2,1H3
InChIKeyNUOLMEUQBGOASS-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.37
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate (PubChem CID 162680864) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
PubChem CID162680864
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1cnccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O2/c1-2-28-20(27)13-3-8-18-16(11-13)17-12-25-10-9-19(17)26(18)15-6-4-14(5-7-15)21(22,23)24/h3-12H,2H2,1H3
InChIKeyNUOLMEUQBGOASS-UHFFFAOYSA-N
XLogP5.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 157037930
2-(pyridin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 168788059
ethyl 5,6,11-trimethylpyrido[4,3-b]carbazole-9-carboxylate
CID 156597825
ethyl 4-(4-chlorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037273
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037796
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
5-methyl-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680935
N-(2-hydroxyethyl)-6-methyl-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxamide
CID 162680873
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate (CID 162680864) is ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate is CCOC(=O)c1ccc2c(c1)c1cnccc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate?
The InChIKey is NUOLMEUQBGOASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c1-2-28-20(27)13-3-8-18-16(11-13)17-12-25-10-9-19(17)26(18)15-6-4-14(5-7-15)21(22,23)24/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 162680864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).