methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate

C11H9BrINO2 — CID 147025487

IUPACmethyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(I)c(Br)c2c1C
InChIInChI=1S/C11H9BrINO2/c1-5-8-7(4-3-6(13)9(8)12)14-10(5)11(15)16-2/h3-4,14H,1-2H3
InChIKeyAWOGDWCNBVFBHW-UHFFFAOYSA-N
MW394.01 g/mol
LogP3.63
Rot. Bonds1

About methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate

methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate (PubChem CID 147025487) has the molecular formula C11H9BrINO2 and a molecular weight of 394.01 g/mol. Its IUPAC name is methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
PubChem CID147025487
Molecular FormulaC11H9BrINO2
Molecular Weight394.01 g/mol
Exact Mass392.89
IUPAC Namemethyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(I)c(Br)c2c1C
InChIInChI=1S/C11H9BrINO2/c1-5-8-7(4-3-6(13)9(8)12)14-10(5)11(15)16-2/h3-4,14H,1-2H3
InChIKeyAWOGDWCNBVFBHW-UHFFFAOYSA-N
XLogP3.63
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.01
LogP ≤ 53.63
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 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
methyl 4-bromo-5-iodo-1H-indole-2-carboxylate
CID 147093940
methyl 3,4,5,6,7-pentamethyl-1H-pyrrolo[3,2-f]indole-2-carboxylate
CID 59946329
5-bromo-4-methoxy-3-methyl-1H-indole-2-carboxylic acid
CID 84715252
methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
CID 118988285
methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate
CID 171431756
methyl 3-methyl-5-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaene-4-carboxylate
CID 46183128
methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
CID 155412988
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
CID 13152807
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
methyl 4-bromo-2-methyl-1H-indole-3-carboxylate
CID 130049441
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate (CID 147025487) is methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(I)c(Br)c2c1C.
What is the InChIKey of methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate?
The InChIKey is AWOGDWCNBVFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO2/c1-5-8-7(4-3-6(13)9(8)12)14-10(5)11(15)16-2/h3-4,14H,1-2H3.
What are the key properties of methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate?
methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate has a molecular weight of 394.01 g/mol, XLogP of 3.63, 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-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 147025487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).