N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

C18H16ClN3O3 — CID 4604410

IUPACN-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C18H16ClN3O3/c1-11-13(19)6-2-7-14(11)21-15(23)8-4-10-22-17(24)12-5-3-9-20-16(12)18(22)25/h2-3,5-7,9H,4,8,10H2,1H3,(H,21,23)
InChIKeyGOZFEGLJABQWIK-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.06
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (PubChem CID 4604410) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
PubChem CID4604410
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C18H16ClN3O3/c1-11-13(19)6-2-7-14(11)21-15(23)8-4-10-22-17(24)12-5-3-9-20-16(12)18(22)25/h2-3,5-7,9H,4,8,10H2,1H3,(H,21,23)
InChIKeyGOZFEGLJABQWIK-UHFFFAOYSA-N
XLogP3.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
CID 11373218
Pyrrolopyridine, 20
CID 16720090
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
(E)-4-chloro-3-(2-oxo-2-(pyridin-3-yl)ethylidene)-1-phenylindolin-2-one
CID 54586674
3-Chloro-N-(3-chloro-4-(4-chloro-1,3-dioxoisoindolin-2-yl)phenyl)picolinamide
CID 91885483
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 57403171
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 9906770
3-amino-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
CID 127046557
3-amino-N-[3-chloro-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
CID 127046558

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (CID 4604410) is N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is Cc1c(Cl)cccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The InChIKey is GOZFEGLJABQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-13(19)6-2-7-14(11)21-15(23)8-4-10-22-17(24)12-5-3-9-20-16(12)18(22)25/h2-3,5-7,9H,4,8,10H2,1H3,(H,21,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide has a molecular weight of 357.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is sourced from PubChem (CID 4604410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).