methyl 4-bromo-5-iodo-1H-indole-2-carboxylate

C10H7BrINO2 — CID 147093940

IUPACmethyl 4-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)c(I)ccc2[nH]1
InChIInChI=1S/C10H7BrINO2/c1-15-10(14)8-4-5-7(13-8)3-2-6(12)9(5)11/h2-4,13H,1H3
InChIKeyBJIVGZLUOZKGRH-UHFFFAOYSA-N
MW379.98 g/mol
LogP3.32
Rot. Bonds1

About methyl 4-bromo-5-iodo-1H-indole-2-carboxylate

methyl 4-bromo-5-iodo-1H-indole-2-carboxylate (PubChem CID 147093940) has the molecular formula C10H7BrINO2 and a molecular weight of 379.98 g/mol. Its IUPAC name is methyl 4-bromo-5-iodo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-iodo-1H-indole-2-carboxylate
PubChem CID147093940
Molecular FormulaC10H7BrINO2
Molecular Weight379.98 g/mol
Exact Mass378.87
IUPAC Namemethyl 4-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)c(I)ccc2[nH]1
InChIInChI=1S/C10H7BrINO2/c1-15-10(14)8-4-5-7(13-8)3-2-6(12)9(5)11/h2-4,13H,1H3
InChIKeyBJIVGZLUOZKGRH-UHFFFAOYSA-N
XLogP3.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
CID 147025487
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
methyl 7-fluoro-3,4-dihydropyrrolo[2,3-b]indole-2-carboxylate
CID 141490537
methyl 6-bromo-5-chloro-4-fluoro-1H-indole-2-carboxylate
CID 155973516
methyl 5-ethoxy-4-propoxy-1H-indole-2-carboxylate
CID 90682247
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
methyl 7-bromo-4-methoxy-1H-indole-2-carboxylate
CID 7141912
methyl 4-ethyl-6-fluoro-1H-indole-2-carboxylate
CID 146155137

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-iodo-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-iodo-1H-indole-2-carboxylate (CID 147093940) is methyl 4-bromo-5-iodo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-iodo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-iodo-1H-indole-2-carboxylate is COC(=O)c1cc2c(Br)c(I)ccc2[nH]1.
What is the InChIKey of methyl 4-bromo-5-iodo-1H-indole-2-carboxylate?
The InChIKey is BJIVGZLUOZKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO2/c1-15-10(14)8-4-5-7(13-8)3-2-6(12)9(5)11/h2-4,13H,1H3.
What are the key properties of methyl 4-bromo-5-iodo-1H-indole-2-carboxylate?
methyl 4-bromo-5-iodo-1H-indole-2-carboxylate has a molecular weight of 379.98 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-iodo-1H-indole-2-carboxylate is sourced from PubChem (CID 147093940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).