methyl 7-bromo-5-methyl-1H-indole-2-carboxylate

C11H10BrNO2 — CID 68753251

IUPACmethyl 7-bromo-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)cc(Br)c2[nH]1
InChIInChI=1S/C11H10BrNO2/c1-6-3-7-5-9(11(14)15-2)13-10(7)8(12)4-6/h3-5,13H,1-2H3
InChIKeyPDKMLGPTAUSLSJ-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.03
Rot. Bonds1

About methyl 7-bromo-5-methyl-1H-indole-2-carboxylate

methyl 7-bromo-5-methyl-1H-indole-2-carboxylate (PubChem CID 68753251) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is methyl 7-bromo-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-methyl-1H-indole-2-carboxylate
PubChem CID68753251
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Namemethyl 7-bromo-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)cc(Br)c2[nH]1
InChIInChI=1S/C11H10BrNO2/c1-6-3-7-5-9(11(14)15-2)13-10(7)8(12)4-6/h3-5,13H,1-2H3
InChIKeyPDKMLGPTAUSLSJ-UHFFFAOYSA-N
XLogP3.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-bromo-5-methyl-1H-indole-2-carboxylate (CID 68753251) is methyl 7-bromo-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-bromo-5-methyl-1H-indole-2-carboxylate is COC(=O)c1cc2cc(C)cc(Br)c2[nH]1.
What is the InChIKey of methyl 7-bromo-5-methyl-1H-indole-2-carboxylate?
The InChIKey is PDKMLGPTAUSLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6-3-7-5-9(11(14)15-2)13-10(7)8(12)4-6/h3-5,13H,1-2H3.
What are the key properties of methyl 7-bromo-5-methyl-1H-indole-2-carboxylate?
methyl 7-bromo-5-methyl-1H-indole-2-carboxylate has a molecular weight of 268.11 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 68753251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).