N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

C29H28N4O4 — CID 20914528

IUPACN-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1CC(=O)Nc1cc(C)cc(C)c1)n2C
InChIInChI=1S/C29H28N4O4/c1-17-6-8-21(9-7-17)33-28(35)27-26(23-15-22(37-5)10-11-24(23)31(27)4)32(29(33)36)16-25(34)30-20-13-18(2)12-19(3)14-20/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyTUFFZAAUKURUFD-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.22
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (PubChem CID 20914528) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
PubChem CID20914528
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCOc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1CC(=O)Nc1cc(C)cc(C)c1)n2C
InChIInChI=1S/C29H28N4O4/c1-17-6-8-21(9-7-17)33-28(35)27-26(23-15-22(37-5)10-11-24(23)31(27)4)32(29(33)36)16-25(34)30-20-13-18(2)12-19(3)14-20/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyTUFFZAAUKURUFD-UHFFFAOYSA-N
XLogP4.22
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N,N-dipropylacetamide
CID 22424017
2-[5,8-dimethyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46276528
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(4-ethylphenyl)acetamide
CID 20914453
2-(5,8-dimethyl-2,4-dioxo-3-phenylpyrimido[5,4-b]indol-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 20914467
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914504
2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16811548
8-methoxy-5-methyl-1-(3-methylbutyl)-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914634
3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
CID 20914586
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (CID 20914528) is N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1CC(=O)Nc1cc(C)cc(C)c1)n2C.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The InChIKey is TUFFZAAUKURUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-17-6-8-21(9-7-17)33-28(35)27-26(23-15-22(37-5)10-11-24(23)31(27)4)32(29(33)36)16-25(34)30-20-13-18(2)12-19(3)14-20/h6-15H,16H2,1-5H3,(H,30,34).
What are the key properties of N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide has a molecular weight of 496.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is sourced from PubChem (CID 20914528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).