2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide

C26H20ClFN4O2 — CID 53026236

IUPAC2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClFN4O2/c1-16-7-10-22-19(11-16)24-25(26(34)31(15-29-24)13-17-5-3-2-4-6-17)32(22)14-23(33)30-18-8-9-21(28)20(27)12-18/h2-12,15H,13-14H2,1H3,(H,30,33)
InChIKeyYMDJSUGLPBFAGJ-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.14
Rot. Bonds5

About 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide

2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 53026236) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID53026236
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Name2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H20ClFN4O2/c1-16-7-10-22-19(11-16)24-25(26(34)31(15-29-24)13-17-5-3-2-4-6-17)32(22)14-23(33)30-18-8-9-21(28)20(27)12-18/h2-12,15H,13-14H2,1H3,(H,30,33)
InChIKeyYMDJSUGLPBFAGJ-UHFFFAOYSA-N
XLogP5.14
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283
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-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
N-(3-chlorophenyl)-2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50831880
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
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide (CID 53026236) is 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide is Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is YMDJSUGLPBFAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c1-16-7-10-22-19(11-16)24-25(26(34)31(15-29-24)13-17-5-3-2-4-6-17)32(22)14-23(33)30-18-8-9-21(28)20(27)12-18/h2-12,15H,13-14H2,1H3,(H,30,33).
What are the key properties of 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 474.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 53026236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).