tert-butyl 2-bromo-3-methylindole-1-carboxylate

C14H16BrNO2 — CID 10542950

IUPACtert-butyl 2-bromo-3-methylindole-1-carboxylate
SMILESCc1c(Br)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C14H16BrNO2/c1-9-10-7-5-6-8-11(10)16(12(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKeyNVJYNNQGUPOOCB-UHFFFAOYSA-N
MW310.19 g/mol
LogP4.50
Rot. Bonds

About tert-butyl 2-bromo-3-methylindole-1-carboxylate

tert-butyl 2-bromo-3-methylindole-1-carboxylate (PubChem CID 10542950) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-methylindole-1-carboxylate
PubChem CID10542950
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nametert-butyl 2-bromo-3-methylindole-1-carboxylate
SMILESCc1c(Br)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C14H16BrNO2/c1-9-10-7-5-6-8-11(10)16(12(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKeyNVJYNNQGUPOOCB-UHFFFAOYSA-N
XLogP4.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-methylindole-1-carboxylate (CID 10542950) is tert-butyl 2-bromo-3-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-methylindole-1-carboxylate is Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-bromo-3-methylindole-1-carboxylate?
The InChIKey is NVJYNNQGUPOOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-10-7-5-6-8-11(10)16(12(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-bromo-3-methylindole-1-carboxylate?
tert-butyl 2-bromo-3-methylindole-1-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-methylindole-1-carboxylate is sourced from PubChem (CID 10542950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).