2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide

C26H21ClN4O2 — CID 53025985

IUPAC2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1
InChIInChI=1S/C26H21ClN4O2/c1-17-11-12-21(20(27)13-17)29-23(32)15-31-22-10-6-5-9-19(22)24-25(31)26(33)30(16-28-24)14-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,29,32)
InChIKeyJGZYKXZFMUUNDH-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.00
Rot. Bonds5

About 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 53025985) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID53025985
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1
InChIInChI=1S/C26H21ClN4O2/c1-17-11-12-21(20(27)13-17)29-23(32)15-31-22-10-6-5-9-19(22)24-25(31)26(33)30(16-28-24)14-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,29,32)
InChIKeyJGZYKXZFMUUNDH-UHFFFAOYSA-N
XLogP5.00
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
N-(2-chloro-4-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 7874794
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
N-(2-chloro-4-methylphenyl)-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346696

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide (CID 53025985) is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c(Cl)c1.
What is the InChIKey of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is JGZYKXZFMUUNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-17-11-12-21(20(27)13-17)29-23(32)15-31-22-10-6-5-9-19(22)24-25(31)26(33)30(16-28-24)14-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,29,32).
What are the key properties of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide?
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 456.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 53025985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).