ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C15H15FN2O2 — CID 90997189

IUPACethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1[nH]c1c(F)cccc21
InChIInChI=1S/C15H15FN2O2/c1-2-20-15(19)11-8-17-7-6-10-9-4-3-5-12(16)14(9)18-13(10)11/h3-5,8,11,18H,2,6-7H2,1H3
InChIKeyNNXZFVJOTSAUCG-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.58
Rot. Bonds2

About ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 90997189) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID90997189
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Nameethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCCc2c1[nH]c1c(F)cccc21
InChIInChI=1S/C15H15FN2O2/c1-2-20-15(19)11-8-17-7-6-10-9-4-3-5-12(16)14(9)18-13(10)11/h3-5,8,11,18H,2,6-7H2,1H3
InChIKeyNNXZFVJOTSAUCG-UHFFFAOYSA-N
XLogP2.58
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91271831
propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91608964
ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 90896810
(8R)-8-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 6945046
butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 123724997
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 123940802
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
8-fluoro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333139
ethyl 2-(2,6-difluorophenyl)-5-hydroxypyrazolidine-3-carboxylate
CID 164522517
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
3-amino-1-(7-fluoro-2-methyl-1H-indol-3-yl)propan-1-one
CID 96788078

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 90997189) is ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1C=NCCc2c1[nH]c1c(F)cccc21.
What is the InChIKey of ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is NNXZFVJOTSAUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-2-20-15(19)11-8-17-7-6-10-9-4-3-5-12(16)14(9)18-13(10)11/h3-5,8,11,18H,2,6-7H2,1H3.
What are the key properties of ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 90997189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).