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

C12H12BrNO3 — CID 155908158

IUPACethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(16)10-8-6-7(13)4-5-9(8)14(2)11(10)15/h4-6,10H,3H2,1-2H3
InChIKeyWCDFMPBUWCLMOL-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.07
Rot. Bonds2

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

ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate (PubChem CID 155908158) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
PubChem CID155908158
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(16)10-8-6-7(13)4-5-9(8)14(2)11(10)15/h4-6,10H,3H2,1-2H3
InChIKeyWCDFMPBUWCLMOL-UHFFFAOYSA-N
XLogP2.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.07
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

methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
ethyl 2-[(5-bromo-2-oxo-1-propyl-3H-indol-3-yl)sulfanyl]acetate
CID 102470613
ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate
CID 101171861
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
CID 74222338
5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 102339887
ethyl 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-2-oxoacetate
CID 117406951
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
(3R)-5-bromo-3-[(2,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160001
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
CID 10707588
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136
ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 177437506

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate (CID 155908158) is ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate is CCOC(=O)C1C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
The InChIKey is WCDFMPBUWCLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-17-12(16)10-8-6-7(13)4-5-9(8)14(2)11(10)15/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate?
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate is sourced from PubChem (CID 155908158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).