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

C24H25ClN4O2 — CID 53022793

IUPACN-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCC(C)NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C24H25ClN4O2/c1-4-16(3)27-21(30)13-29-20-10-9-15(2)11-18(20)22-23(29)24(31)28(14-26-22)12-17-7-5-6-8-19(17)25/h5-11,14,16H,4,12-13H2,1-3H3,(H,27,30)
InChIKeyCWNRXUVBTWMEAB-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.28
Rot. Bonds6

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

N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (PubChem CID 53022793) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
PubChem CID53022793
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC NameN-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCC(C)NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21
InChIInChI=1S/C24H25ClN4O2/c1-4-16(3)27-21(30)13-29-20-10-9-15(2)11-18(20)22-23(29)24(31)28(14-26-22)12-17-7-5-6-8-19(17)25/h5-11,14,16H,4,12-13H2,1-3H3,(H,27,30)
InChIKeyCWNRXUVBTWMEAB-UHFFFAOYSA-N
XLogP4.28
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
N-[(2R)-butan-2-yl]-2-[3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 92896373
3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056168
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 50830586
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92896368
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
N-(3-chloro-2-methylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832053
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (CID 53022793) is N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is CCC(C)NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21.
What is the InChIKey of N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The InChIKey is CWNRXUVBTWMEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-4-16(3)27-21(30)13-29-20-10-9-15(2)11-18(20)22-23(29)24(31)28(14-26-22)12-17-7-5-6-8-19(17)25/h5-11,14,16H,4,12-13H2,1-3H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide has a molecular weight of 436.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is sourced from PubChem (CID 53022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).