1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C20H19ClN2O2 — CID 143535882

IUPAC1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(C)=O)cc1
InChIInChI=1S/C20H19ClN2O2/c1-12(24)23-10-9-16-17-11-14(21)5-8-18(17)22-19(16)20(23)13-3-6-15(25-2)7-4-13/h3-8,11,20,22H,9-10H2,1-2H3
InChIKeyMJGACCOPAWZSOR-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.32
Rot. Bonds2

About 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 143535882) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID143535882
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(C)=O)cc1
InChIInChI=1S/C20H19ClN2O2/c1-12(24)23-10-9-16-17-11-14(21)5-8-18(17)22-19(16)20(23)13-3-6-15(25-2)7-4-13/h3-8,11,20,22H,9-10H2,1-2H3
InChIKeyMJGACCOPAWZSOR-UHFFFAOYSA-N
XLogP4.32
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 143535882) is 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(C)=O)cc1.
What is the InChIKey of 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is MJGACCOPAWZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-12(24)23-10-9-16-17-11-14(21)5-8-18(17)22-19(16)20(23)13-3-6-15(25-2)7-4-13/h3-8,11,20,22H,9-10H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 354.84 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 143535882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).