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

C26H23ClN2O3 — CID 11442232

IUPAC(4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-16-3-8-20(9-4-16)32-26(30)29-14-13-21-22-15-18(27)7-12-23(22)28-24(21)25(29)17-5-10-19(31-2)11-6-17/h3-12,15,25,28H,13-14H2,1-2H3
InChIKeyYCGZXOVOFUPVNR-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.28
Rot. Bonds3

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

(4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11442232) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11442232
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name(4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-16-3-8-20(9-4-16)32-26(30)29-14-13-21-22-15-18(27)7-12-23(22)28-24(21)25(29)17-5-10-19(31-2)11-6-17/h3-12,15,25,28H,13-14H2,1-2H3
InChIKeyYCGZXOVOFUPVNR-UHFFFAOYSA-N
XLogP6.28
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate 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 (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11442232) is (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YCGZXOVOFUPVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-3-8-20(9-4-16)32-26(30)29-14-13-21-22-15-18(27)7-12-23(22)28-24(21)25(29)17-5-10-19(31-2)11-6-17/h3-12,15,25,28H,13-14H2,1-2H3.
What are the key properties of (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 446.93 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11442232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).