1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one

C20H18BrN3O4 — CID 55580429

IUPAC1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2=O)ccc1Br
InChIInChI=1S/C20H18BrN3O4/c1-12-8-15(4-5-17(12)21)23-11-14(9-19(23)25)20(26)22-7-6-13-2-3-16(24(27)28)10-18(13)22/h2-5,8,10,14H,6-7,9,11H2,1H3
InChIKeyPMFOZEYQTSVEQB-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.61
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one

1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one (PubChem CID 55580429) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
PubChem CID55580429
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2=O)ccc1Br
InChIInChI=1S/C20H18BrN3O4/c1-12-8-15(4-5-17(12)21)23-11-14(9-19(23)25)20(26)22-7-6-13-2-3-16(24(27)28)10-18(13)22/h2-5,8,10,14H,6-7,9,11H2,1H3
InChIKeyPMFOZEYQTSVEQB-UHFFFAOYSA-N
XLogP3.61
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6-nitro-2,3-dihydroindole-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 110427289
1-(2-fluoro-4-methylphenyl)-4-(5-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 55607622
1-(4-bromo-3-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119562198
1-(4-bromo-3-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190401
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697723
(4S)-1-(4-bromo-3-methylphenyl)-4-[(3S)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 124612979
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 167809989
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 124692222
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 53155815

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one (CID 55580429) is 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one is Cc1cc(N2CC(C(=O)N3CCc4ccc([N+](=O)[O-])cc43)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one?
The InChIKey is PMFOZEYQTSVEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-12-8-15(4-5-17(12)21)23-11-14(9-19(23)25)20(26)22-7-6-13-2-3-16(24(27)28)10-18(13)22/h2-5,8,10,14H,6-7,9,11H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one?
1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one has a molecular weight of 444.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 55580429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).