ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate

C11H9BrINO2 — CID 135394278

IUPACethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)c(Br)cc2[nH]1
InChIInChI=1S/C11H9BrINO2/c1-2-16-11(15)10-4-6-3-8(13)7(12)5-9(6)14-10/h3-5,14H,2H2,1H3
InChIKeyPZKPFMYYRUHGJZ-UHFFFAOYSA-N
MW394.01 g/mol
LogP3.71
Rot. Bonds2

About ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate

ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate (PubChem CID 135394278) has the molecular formula C11H9BrINO2 and a molecular weight of 394.01 g/mol. Its IUPAC name is ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
PubChem CID135394278
Molecular FormulaC11H9BrINO2
Molecular Weight394.01 g/mol
Exact Mass392.89
IUPAC Nameethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)c(Br)cc2[nH]1
InChIInChI=1S/C11H9BrINO2/c1-2-16-11(15)10-4-6-3-8(13)7(12)5-9(6)14-10/h3-5,14H,2H2,1H3
InChIKeyPZKPFMYYRUHGJZ-UHFFFAOYSA-N
XLogP3.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.01
LogP ≤ 53.71
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

ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
CID 118029444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135395077
1-(6-bromo-5-iodo-1H-indol-2-yl)ethanone
CID 135396326
ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
CID 134448391
ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
CID 89423079
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
CID 175498117
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate (CID 135394278) is ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(I)c(Br)cc2[nH]1.
What is the InChIKey of ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate?
The InChIKey is PZKPFMYYRUHGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO2/c1-2-16-11(15)10-4-6-3-8(13)7(12)5-9(6)14-10/h3-5,14H,2H2,1H3.
What are the key properties of ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate?
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate has a molecular weight of 394.01 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate is sourced from PubChem (CID 135394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).