ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C15H15BrN2O2 — CID 66640350

IUPACethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C15H15BrN2O2/c1-2-20-15(19)12-8-17-6-5-10-11-7-9(16)3-4-13(11)18-14(10)12/h3-4,7-8,17-18H,2,5-6H2,1H3
InChIKeyQSHQJWIFQMATMR-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.98
Rot. Bonds2

About ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 66640350) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID66640350
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Nameethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CNCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C15H15BrN2O2/c1-2-20-15(19)12-8-17-6-5-10-11-7-9(16)3-4-13(11)18-14(10)12/h3-4,7-8,17-18H,2,5-6H2,1H3
InChIKeyQSHQJWIFQMATMR-UHFFFAOYSA-N
XLogP2.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 9-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640158
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
ethyl 3-acetyl-9-(4-methoxyphenyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640253
ethyl 10-phenylmethoxy-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640912
6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 905008
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
CID 146459885
ethyl 1-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223262
ethyl 1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 137374093
ethyl 1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole-7-carboxylate
CID 135412762
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311

Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 66640350) is ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CNCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is QSHQJWIFQMATMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-20-15(19)12-8-17-6-5-10-11-7-9(16)3-4-13(11)18-14(10)12/h3-4,7-8,17-18H,2,5-6H2,1H3.
What are the key properties of ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 335.20 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).