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

C29H27ClN4O2 — CID 53026351

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

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53022793
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
N-(2,6-dimethylphenyl)-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830455
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056168
2-[4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50830544
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
N-(3-chloro-2-methylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832053
2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50831931

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).