methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate

C11H10BrNO3 — CID 158369582

IUPACmethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCOC(=O)C1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c1-13-8-4-3-6(12)5-7(8)9(10(13)14)11(15)16-2/h3-5,9H,1-2H3
InChIKeyGULHNWKTMPRGOI-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.68
Rot. Bonds1

About methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate

methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate (PubChem CID 158369582) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
PubChem CID158369582
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Namemethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCOC(=O)C1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c1-13-8-4-3-6(12)5-7(8)9(10(13)14)11(15)16-2/h3-5,9H,1-2H3
InChIKeyGULHNWKTMPRGOI-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 102339887
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
5-bromo-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912542
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid
CID 132604203
(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160001
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
6-bromo-3-cyclopentyl-1-methyl-3H-indol-2-one
CID 83853499
N-[(3R)-5-bromo-2-oxo-1-(2-phenylethyl)-3H-indol-3-yl]acetamide
CID 7707518
methyl (3R,4R)-6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 1260386

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate (CID 158369582) is methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate is COC(=O)C1C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The InChIKey is GULHNWKTMPRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-13-8-4-3-6(12)5-7(8)9(10(13)14)11(15)16-2/h3-5,9H,1-2H3.
What are the key properties of methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate has a molecular weight of 284.11 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate is sourced from PubChem (CID 158369582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).