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

C28H25ClN4O4 — CID 15988117

IUPAC2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccccc1Cl)n2C
InChIInChI=1S/C28H25ClN4O4/c1-31-23-13-12-20(37-2)14-21(23)25-26(31)27(35)33(16-18-8-4-3-5-9-18)28(36)32(25)17-24(34)30-15-19-10-6-7-11-22(19)29/h3-14H,15-17H2,1-2H3,(H,30,34)
InChIKeyVEBDUSPNJCCVFF-UHFFFAOYSA-N
MW516.99 g/mol
LogP3.68
Rot. Bonds7

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

2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 15988117) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID15988117
Molecular FormulaC28H25ClN4O4
Molecular Weight516.99 g/mol
Exact Mass516.16
IUPAC Name2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccccc1Cl)n2C
InChIInChI=1S/C28H25ClN4O4/c1-31-23-13-12-20(37-2)14-21(23)25-26(31)27(35)33(16-18-8-4-3-5-9-18)28(36)32(25)17-24(34)30-15-19-10-6-7-11-22(19)29/h3-14H,15-17H2,1-2H3,(H,30,34)
InChIKeyVEBDUSPNJCCVFF-UHFFFAOYSA-N
XLogP3.68
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

LM-4108
CID 4292
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 10765077
6-(2-Chloro-phenyl)-3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11179094
N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503942
2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
CID 11548192
N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11590537
9-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethyl-7-methoxy-3H-pyrrolo[3,4-b]quinolin-1-one
CID 117824489
5-[(4-Chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863767
6-(3-methoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 42647973
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
CID 24776343
8-Methoxy-5-methyl-3-(2-piperazin-1-yl-ethyl)-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1960917
8-Methoxy-5-methyl-3-phenethyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 2028125

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide (CID 15988117) is 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide is COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccccc1Cl)n2C.
What is the InChIKey of 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is VEBDUSPNJCCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-31-23-13-12-20(37-2)14-21(23)25-26(31)27(35)33(16-18-8-4-3-5-9-18)28(36)32(25)17-24(34)30-15-19-10-6-7-11-22(19)29/h3-14H,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide?
2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 516.99 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 15988117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).