methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C14H14N2O2 — CID 90748864

IUPACmethyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1C=NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H14N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,8,11,16H,6-7H2,1H3
InChIKeyHQXOBTPFQAKAJD-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.05
Rot. Bonds1

About methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 90748864) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID90748864
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namemethyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1C=NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C14H14N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,8,11,16H,6-7H2,1H3
InChIKeyHQXOBTPFQAKAJD-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1,2,5,6-tetrahydroazepino[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
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
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90997189
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6937468
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 90748864) is methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is COC(=O)C1C=NCCc2c1[nH]c1ccccc21.
What is the InChIKey of methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is HQXOBTPFQAKAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-18-14(17)11-8-15-7-6-10-9-4-2-3-5-12(9)16-13(10)11/h2-5,8,11,16H,6-7H2,1H3.
What are the key properties of methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 90748864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).