methyl 3,6-dibromo-1H-indole-4-carboxylate

C10H7Br2NO2 — CID 126970229

IUPACmethyl 3,6-dibromo-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2[nH]cc(Br)c12
InChIInChI=1S/C10H7Br2NO2/c1-15-10(14)6-2-5(11)3-8-9(6)7(12)4-13-8/h2-4,13H,1H3
InChIKeyKZBKJMGWNFCJJL-UHFFFAOYSA-N
MW332.98 g/mol
LogP3.48
Rot. Bonds1

About methyl 3,6-dibromo-1H-indole-4-carboxylate

methyl 3,6-dibromo-1H-indole-4-carboxylate (PubChem CID 126970229) has the molecular formula C10H7Br2NO2 and a molecular weight of 332.98 g/mol. Its IUPAC name is methyl 3,6-dibromo-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dibromo-1H-indole-4-carboxylate
PubChem CID126970229
Molecular FormulaC10H7Br2NO2
Molecular Weight332.98 g/mol
Exact Mass330.88
IUPAC Namemethyl 3,6-dibromo-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2[nH]cc(Br)c12
InChIInChI=1S/C10H7Br2NO2/c1-15-10(14)6-2-5(11)3-8-9(6)7(12)4-13-8/h2-4,13H,1H3
InChIKeyKZBKJMGWNFCJJL-UHFFFAOYSA-N
XLogP3.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.98
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-bromo-3-formyl-1H-indole-4-carboxylate
CID 91933768
methyl 6-bromo-3-cyano-1H-indazole-4-carboxylate
CID 24728081
ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
CID 145305093
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
CID 166772116
methyl 6-bromo-3-formyl-2H-indazole-4-carboxylate
CID 24728090
methyl 5-bromo-3-formyl-1H-indole-7-carboxylate
CID 131523033
methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
CID 67695947
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 5,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 102614566

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dibromo-1H-indole-4-carboxylate?
The IUPAC name of methyl 3,6-dibromo-1H-indole-4-carboxylate (CID 126970229) is methyl 3,6-dibromo-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3,6-dibromo-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3,6-dibromo-1H-indole-4-carboxylate is COC(=O)c1cc(Br)cc2[nH]cc(Br)c12.
What is the InChIKey of methyl 3,6-dibromo-1H-indole-4-carboxylate?
The InChIKey is KZBKJMGWNFCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2NO2/c1-15-10(14)6-2-5(11)3-8-9(6)7(12)4-13-8/h2-4,13H,1H3.
What are the key properties of methyl 3,6-dibromo-1H-indole-4-carboxylate?
methyl 3,6-dibromo-1H-indole-4-carboxylate has a molecular weight of 332.98 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dibromo-1H-indole-4-carboxylate is sourced from PubChem (CID 126970229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).