1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

C27H26N2O3 — CID 45181712

IUPAC1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1C
InChIInChI=1S/C27H26N2O3/c1-18-16-19(12-13-24(18)31-2)27-26-22(21-10-6-7-11-23(21)28-26)14-15-29(27)25(30)17-32-20-8-4-3-5-9-20/h3-13,16,27-28H,14-15,17H2,1-2H3
InChIKeySXFZZHBNCSOBMU-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.04
Rot. Bonds5

About 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone

1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (PubChem CID 45181712) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
PubChem CID45181712
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1C
InChIInChI=1S/C27H26N2O3/c1-18-16-19(12-13-24(18)31-2)27-26-22(21-10-6-7-11-23(21)28-26)14-15-29(27)25(30)17-32-20-8-4-3-5-9-20/h3-13,16,27-28H,14-15,17H2,1-2H3
InChIKeySXFZZHBNCSOBMU-UHFFFAOYSA-N
XLogP5.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone (CID 45181712) is 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1C.
What is the InChIKey of 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
The InChIKey is SXFZZHBNCSOBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-16-19(12-13-24(18)31-2)27-26-22(21-10-6-7-11-23(21)28-26)14-15-29(27)25(30)17-32-20-8-4-3-5-9-20/h3-13,16,27-28H,14-15,17H2,1-2H3.
What are the key properties of 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone?
1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone has a molecular weight of 426.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 45181712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).