N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

C17H14BrN3O3 — CID 3237444

IUPACN-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C17H14BrN3O3/c1-10-8-11(18)2-3-14(10)20-15(22)5-7-21-16(23)12-4-6-19-9-13(12)17(21)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,22)
InChIKeyGUDHONOMDKCCHK-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.78
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (PubChem CID 3237444) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
PubChem CID3237444
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C17H14BrN3O3/c1-10-8-11(18)2-3-14(10)20-15(22)5-7-21-16(23)12-4-6-19-9-13(12)17(21)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,22)
InChIKeyGUDHONOMDKCCHK-UHFFFAOYSA-N
XLogP2.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.78
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

Pyrrollylactam indolinone driv. 16i
CID 5331100
N-(4-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 771963
N-(2,5-difluorophenyl)-3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 1502163
N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide
CID 4412949
N-(4-bromo-2-((5-fluoro-1,3-dioxoisoindolin-2-yl)methyl)phenyl)picolinamide
CID 11396858
(Z)-2-(5-Bromo-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-5-(2-diethylamino-ethyl)-3-methyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
CID 24742412
N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-(2-pyridyl)butanamide
CID 25004070
(2S)-N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 44448761
N-[2-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]anilino]-2-oxo-ethyl]pyridine-3-carboxamide
CID 44448791
N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxo-4-(3-pyridyl)butanamide
CID 44448824
(E)-6-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54581837
(E)-5-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
CID 54583771

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (CID 3237444) is N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The InChIKey is GUDHONOMDKCCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-10-8-11(18)2-3-14(10)20-15(22)5-7-21-16(23)12-4-6-19-9-13(12)17(21)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide has a molecular weight of 388.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is sourced from PubChem (CID 3237444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).