methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate

C12H10BrNO3 — CID 166004788

IUPACmethyl 7-bromo-3-formyl-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)c(C=O)cn2C
InChIInChI=1S/C12H10BrNO3/c1-14-5-8(6-15)9-3-7(12(16)17-2)4-10(13)11(9)14/h3-6H,1-2H3
InChIKeyFACMZFQDVIZRCV-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.54
Rot. Bonds2

About methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate

methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate (PubChem CID 166004788) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-formyl-1-methylindole-5-carboxylate
PubChem CID166004788
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 7-bromo-3-formyl-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)c(C=O)cn2C
InChIInChI=1S/C12H10BrNO3/c1-14-5-8(6-15)9-3-7(12(16)17-2)4-10(13)11(9)14/h3-6H,1-2H3
InChIKeyFACMZFQDVIZRCV-UHFFFAOYSA-N
XLogP2.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-chloro-1-methylindole-3-carbaldehyde
CID 83489032
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
CID 82408639
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
1-methylindole-3,7-dicarbaldehyde
CID 59731130
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
CID 139561433
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate?
The IUPAC name of methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate (CID 166004788) is methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)c(C=O)cn2C.
What is the InChIKey of methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate?
The InChIKey is FACMZFQDVIZRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-14-5-8(6-15)9-3-7(12(16)17-2)4-10(13)11(9)14/h3-6H,1-2H3.
What are the key properties of methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate?
methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-formyl-1-methylindole-5-carboxylate is sourced from PubChem (CID 166004788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).