Skip to content

2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide

C29H27ClN4O2 — CID 53026351

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c(C)c1
InChIInChI=1S/C29H27ClN4O2/c1-17-9-10-24-22(13-17)27-28(29(36)33(16-31-27)14-21-7-5-6-8-23(21)30)34(24)15-25(35)32-26-19(3)11-18(2)12-20(26)4/h5-13,16H,14-15H2,1-4H3,(H,32,35)
InChIKeyGNQYLMOGZWAYAA-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.93
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 53026351) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID53026351
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c(C)c1
InChIInChI=1S/C29H27ClN4O2/c1-17-9-10-24-22(13-17)27-28(29(36)33(16-31-27)14-21-7-5-6-8-23(21)30)34(24)15-25(35)32-26-19(3)11-18(2)12-20(26)4/h5-13,16H,14-15H2,1-4H3,(H,32,35)
InChIKeyGNQYLMOGZWAYAA-UHFFFAOYSA-N
XLogP5.93
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide 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 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 53026351) is 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c(C)c1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is GNQYLMOGZWAYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-17-9-10-24-22(13-17)27-28(29(36)33(16-31-27)14-21-7-5-6-8-23(21)30)34(24)15-25(35)32-26-19(3)11-18(2)12-20(26)4/h5-13,16H,14-15H2,1-4H3,(H,32,35).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 499.01 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 53026351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.