ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride

C16H21ClN2O2 — CID 86614329

IUPACethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride
SMILESCCOC(=O)Cn1c2c(c3ccc(C)cc31)CNCC2.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-3-20-16(19)10-18-14-6-7-17-9-13(14)12-5-4-11(2)8-15(12)18;/h4-5,8,17H,3,6-7,9-10H2,1-2H3;1H
InChIKeyNQJQCHMLTBXJMS-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride

ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride (PubChem CID 86614329) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride
PubChem CID86614329
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Nameethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride
SMILESCCOC(=O)Cn1c2c(c3ccc(C)cc31)CNCC2.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-3-20-16(19)10-18-14-6-7-17-9-13(14)12-5-4-11(2)8-15(12)18;/h4-5,8,17H,3,6-7,9-10H2,1-2H3;1H
InChIKeyNQJQCHMLTBXJMS-UHFFFAOYSA-N
XLogP2.58
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.58
H-Bond Donors ≤ 51
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-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride?
The IUPAC name of ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride (CID 86614329) is ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride is CCOC(=O)Cn1c2c(c3ccc(C)cc31)CNCC2.Cl.
What is the InChIKey of ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride?
The InChIKey is NQJQCHMLTBXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c1-3-20-16(19)10-18-14-6-7-17-9-13(14)12-5-4-11(2)8-15(12)18;/h4-5,8,17H,3,6-7,9-10H2,1-2H3;1H.
What are the key properties of ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride?
ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetate;hydrochloride is sourced from PubChem (CID 86614329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).