methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C14H14N2O3 — CID 14218278

IUPACmethyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1C(=O)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H14N2O3/c1-19-14(18)11-12-9(6-7-15-13(11)17)8-4-2-3-5-10(8)16-12/h2-5,11,16H,6-7H2,1H3,(H,15,17)
InChIKeyBYXXNGQXRPCUBR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.10
Rot. Bonds1

About methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 14218278) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID14218278
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1C(=O)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H14N2O3/c1-19-14(18)11-12-9(6-7-15-13(11)17)8-4-2-3-5-10(8)16-12/h2-5,11,16H,6-7H2,1H3,(H,15,17)
InChIKeyBYXXNGQXRPCUBR-UHFFFAOYSA-N
XLogP1.10
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate
CID 84684559
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 14218278) is methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is COC(=O)C1C(=O)NCCc2c1[nH]c1ccccc21.
What is the InChIKey of methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is BYXXNGQXRPCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-14(18)11-12-9(6-7-15-13(11)17)8-4-2-3-5-10(8)16-12/h2-5,11,16H,6-7H2,1H3,(H,15,17).
What are the key properties of methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 14218278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).