2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide

C20H17BrN4O3 — CID 53028102

IUPAC2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1
InChIInChI=1S/C20H17BrN4O3/c1-28-14-4-2-3-12(7-14)9-22-17(26)10-25-11-23-18-15-8-13(21)5-6-16(15)24-19(18)20(25)27/h2-8,11,24H,9-10H2,1H3,(H,22,26)
InChIKeyZFHJQBHJWUZLEO-UHFFFAOYSA-N
MW441.29 g/mol
LogP2.97
Rot. Bonds5

About 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide

2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 53028102) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID53028102
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1
InChIInChI=1S/C20H17BrN4O3/c1-28-14-4-2-3-12(7-14)9-22-17(26)10-25-11-23-18-15-8-13(21)5-6-16(15)24-19(18)20(25)27/h2-8,11,24H,9-10H2,1H3,(H,22,26)
InChIKeyZFHJQBHJWUZLEO-UHFFFAOYSA-N
XLogP2.97
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 30849331
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]acetamide
CID 86946539
8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 3776417
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55804193
2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
CID 18525561
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525529
N-benzyl-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide
CID 7886509
3-[[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]methyl]-N-ethylbenzamide
CID 55724372

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 53028102) is 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1.
What is the InChIKey of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is ZFHJQBHJWUZLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-28-14-4-2-3-12(7-14)9-22-17(26)10-25-11-23-18-15-8-13(21)5-6-16(15)24-19(18)20(25)27/h2-8,11,24H,9-10H2,1H3,(H,22,26).
What are the key properties of 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 441.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53028102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).