ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate

C18H24N2O2 — CID 58159547

IUPACethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3cc(C)ccc31)CN(C)CCC2
InChIInChI=1S/C18H24N2O2/c1-4-22-18(21)12-20-16-6-5-9-19(3)11-15(16)14-10-13(2)7-8-17(14)20/h7-8,10H,4-6,9,11-12H2,1-3H3
InChIKeyLBWQMUFPPVDSMA-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate

ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate (PubChem CID 58159547) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
PubChem CID58159547
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3cc(C)ccc31)CN(C)CCC2
InChIInChI=1S/C18H24N2O2/c1-4-22-18(21)12-20-16-6-5-9-19(3)11-15(16)14-10-13(2)7-8-17(14)20/h7-8,10H,4-6,9,11-12H2,1-3H3
InChIKeyLBWQMUFPPVDSMA-UHFFFAOYSA-N
XLogP2.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate?
The IUPAC name of ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate (CID 58159547) is ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate?
The canonical SMILES for ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate is CCOC(=O)Cn1c2c(c3cc(C)ccc31)CN(C)CCC2.
What is the InChIKey of ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate?
The InChIKey is LBWQMUFPPVDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-22-18(21)12-20-16-6-5-9-19(3)11-15(16)14-10-13(2)7-8-17(14)20/h7-8,10H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate?
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate has a molecular weight of 300.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate is sourced from PubChem (CID 58159547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).