methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate

C11H7BrF3NO2 — CID 170026804

IUPACmethyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(Br)c(F)c(F)c2n1C
InChIInChI=1S/C11H7BrF3NO2/c1-16-5(11(17)18-2)3-4-7(13)6(12)8(14)9(15)10(4)16/h3H,1-2H3
InChIKeyLUQWPAYDUZCLOQ-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.14
Rot. Bonds1

About methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate

methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate (PubChem CID 170026804) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate
PubChem CID170026804
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Namemethyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(Br)c(F)c(F)c2n1C
InChIInChI=1S/C11H7BrF3NO2/c1-16-5(11(17)18-2)3-4-7(13)6(12)8(14)9(15)10(4)16/h3H,1-2H3
InChIKeyLUQWPAYDUZCLOQ-UHFFFAOYSA-N
XLogP3.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-bromo-1H-indole-2-carboxylate
CID 754141
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
Ethyl 5-Bromoindole-2-carboxylate
CID 259091
5-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 620146
ethyl 1-methyl-1H-indole-2-carboxylate
CID 143368
methyl 5-bromo-1H-indole-2-carboxylate
CID 914343
Indole-2-carboxylic acid, 1-benzyl-, ethyl ester
CID 140166
Ethyl 3-Bromoindole-2-carboxylate
CID 4715017
3-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 15290332
1-(4-trifluoromethylbenzyl)-1H-indole-2-carboxylic acid ethyl ester
CID 11581037
methyl 7-bromo-5-methyl-1H-indole-2-carboxylate
CID 68753251

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate?
The IUPAC name of methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate (CID 170026804) is methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate is COC(=O)c1cc2c(F)c(Br)c(F)c(F)c2n1C.
What is the InChIKey of methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate?
The InChIKey is LUQWPAYDUZCLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-16-5(11(17)18-2)3-4-7(13)6(12)8(14)9(15)10(4)16/h3H,1-2H3.
What are the key properties of methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate?
methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate has a molecular weight of 322.08 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate is sourced from PubChem (CID 170026804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).