methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C21H22N2O3 — CID 68892025

IUPACmethyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2C)Cc2c([nH]c3ccc(OC)cc23)CN1
InChIInChI=1S/C21H22N2O3/c1-13-6-4-5-7-17(13)21(20(24)26-3)11-16-15-10-14(25-2)8-9-18(15)23-19(16)12-22-21/h4-10,22-23H,11-12H2,1-3H3
InChIKeyOJJXLCAWRNPQAA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.20
Rot. Bonds3

About methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 68892025) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID68892025
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2C)Cc2c([nH]c3ccc(OC)cc23)CN1
InChIInChI=1S/C21H22N2O3/c1-13-6-4-5-7-17(13)21(20(24)26-3)11-16-15-10-14(25-2)8-9-18(15)23-19(16)12-22-21/h4-10,22-23H,11-12H2,1-3H3
InChIKeyOJJXLCAWRNPQAA-UHFFFAOYSA-N
XLogP3.20
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 68892025) is methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1(c2ccccc2C)Cc2c([nH]c3ccc(OC)cc23)CN1.
What is the InChIKey of methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OJJXLCAWRNPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-6-4-5-7-17(13)21(20(24)26-3)11-16-15-10-14(25-2)8-9-18(15)23-19(16)12-22-21/h4-10,22-23H,11-12H2,1-3H3.
What are the key properties of methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-(2-methylphenyl)-1,2,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 68892025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).