9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C47H42Cl2N4O4 — CID 122179602

IUPAC9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1
InChIInChI=1S/C47H42Cl2N4O4/c48-34-16-12-14-32(24-34)30-52-42-20-8-6-18-36(42)38-26-40(50-28-44(38)52)46(54)56-22-10-4-2-1-3-5-11-23-57-47(55)41-27-39-37-19-7-9-21-43(37)53(45(39)29-51-41)31-33-15-13-17-35(49)25-33/h6-9,12-21,24-29H,1-5,10-11,22-23,30-31H2
InChIKeyFFALWYZXKIXNSO-UHFFFAOYSA-N
MW797.78 g/mol
LogP11.84
Rot. Bonds16

About 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122179602) has the molecular formula C47H42Cl2N4O4 and a molecular weight of 797.78 g/mol. Its IUPAC name is 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID122179602
Molecular FormulaC47H42Cl2N4O4
Molecular Weight797.78 g/mol
Exact Mass796.26
IUPAC Name9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1
InChIInChI=1S/C47H42Cl2N4O4/c48-34-16-12-14-32(24-34)30-52-42-20-8-6-18-36(42)38-26-40(50-28-44(38)52)46(54)56-22-10-4-2-1-3-5-11-23-57-47(55)41-27-39-37-19-7-9-21-43(37)53(45(39)29-51-41)31-33-15-13-17-35(49)25-33/h6-9,12-21,24-29H,1-5,10-11,22-23,30-31H2
InChIKeyFFALWYZXKIXNSO-UHFFFAOYSA-N
XLogP11.84
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-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 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 122179602) is 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1)c1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1.
What is the InChIKey of 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FFALWYZXKIXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42Cl2N4O4/c48-34-16-12-14-32(24-34)30-52-42-20-8-6-18-36(42)38-26-40(50-28-44(38)52)46(54)56-22-10-4-2-1-3-5-11-23-57-47(55)41-27-39-37-19-7-9-21-43(37)53(45(39)29-51-41)31-33-15-13-17-35(49)25-33/h6-9,12-21,24-29H,1-5,10-11,22-23,30-31H2.
What are the key properties of 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 797.78 g/mol, XLogP of 11.84, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122179602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).