(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C25H22Cl2N2O3 — CID 70650824

IUPAC(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=C(Cl)CCC=4)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-31-17-9-5-15(6-10-17)24-23-19(22-20(27)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(26)8-12-18/h4-12,24,28H,2-3,13-14H2,1H3
InChIKeyAXCCHOZNUZMBQK-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.74
Rot. Bonds3

About (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650824) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650824
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Name(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=C(Cl)CCC=4)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-31-17-9-5-15(6-10-17)24-23-19(22-20(27)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(26)8-12-18/h4-12,24,28H,2-3,13-14H2,1H3
InChIKeyAXCCHOZNUZMBQK-UHFFFAOYSA-N
XLogP4.74
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[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-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650824) is (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4c(c3CCN2C(=O)Oc2ccc(Cl)cc2)=C(Cl)CCC=4)cc1.
What is the InChIKey of (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is AXCCHOZNUZMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-31-17-9-5-15(6-10-17)24-23-19(22-20(27)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(26)8-12-18/h4-12,24,28H,2-3,13-14H2,1H3.
What are the key properties of (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 469.37 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).