ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

C17H20N2O2 — CID 90896810

IUPACethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C17H20N2O2/c1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14/h5-9,12,19H,4,10H2,1-3H3
InChIKeyJRBNEYIZHNPIBB-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.18
Rot. Bonds2

About ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 90896810) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
PubChem CID90896810
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C17H20N2O2/c1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14/h5-9,12,19H,4,10H2,1-3H3
InChIKeyJRBNEYIZHNPIBB-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91025232
[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91402944
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
ethyl 9-methoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91271831
ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90997189
ethyl 10-phenylmethoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91533588
ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 137348838
ethyl 1-methyl-4,5-dihydro-3H-pyrido[4,3-b]indole-3-carboxylate
CID 137276983
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
ethyl (3R)-4-oxo-1,2,3,9-tetrahydrocarbazole-3-carboxylate
CID 139081220

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (CID 90896810) is ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1C=NCC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is JRBNEYIZHNPIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14/h5-9,12,19H,4,10H2,1-3H3.
What are the key properties of ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 90896810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).