2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide

C27H23ClN4O3 — CID 53022791

IUPAC2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1
InChIInChI=1S/C27H23ClN4O3/c1-17-10-11-23-21(12-17)25-26(27(34)31(16-29-25)14-18-6-3-4-9-22(18)28)32(23)15-24(33)30-19-7-5-8-20(13-19)35-2/h3-13,16H,14-15H2,1-2H3,(H,30,33)
InChIKeyAALSLWOLWIVFSP-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.01
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide

2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 53022791) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID53022791
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1
InChIInChI=1S/C27H23ClN4O3/c1-17-10-11-23-21(12-17)25-26(27(34)31(16-29-25)14-18-6-3-4-9-22(18)28)32(23)15-24(33)30-19-7-5-8-20(13-19)35-2/h3-13,16H,14-15H2,1-2H3,(H,30,33)
InChIKeyAALSLWOLWIVFSP-UHFFFAOYSA-N
XLogP5.01
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53022793
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283
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-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
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
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53026273
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
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide (CID 53022791) is 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is AALSLWOLWIVFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-17-10-11-23-21(12-17)25-26(27(34)31(16-29-25)14-18-6-3-4-9-22(18)28)32(23)15-24(33)30-19-7-5-8-20(13-19)35-2/h3-13,16H,14-15H2,1-2H3,(H,30,33).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 486.96 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 53022791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).