methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate

C12H10BrNO3 — CID 135084510

IUPACmethyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate
SMILESCOC(=O)Cc1[nH]c2ccc(Br)cc2c1C=O
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)5-11-9(6-15)8-4-7(13)2-3-10(8)14-11/h2-4,6,14H,5H2,1H3
InChIKeyIFQRMPKXNWDSAI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate

methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate (PubChem CID 135084510) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate
PubChem CID135084510
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate
SMILESCOC(=O)Cc1[nH]c2ccc(Br)cc2c1C=O
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)5-11-9(6-15)8-4-7(13)2-3-10(8)14-11/h2-4,6,14H,5H2,1H3
InChIKeyIFQRMPKXNWDSAI-UHFFFAOYSA-N
XLogP2.46
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate (CID 135084510) is methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate is COC(=O)Cc1[nH]c2ccc(Br)cc2c1C=O.
What is the InChIKey of methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate?
The InChIKey is IFQRMPKXNWDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-17-12(16)5-11-9(6-15)8-4-7(13)2-3-10(8)14-11/h2-4,6,14H,5H2,1H3.
What are the key properties of methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate?
methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate has a molecular weight of 296.12 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate is sourced from PubChem (CID 135084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).