tert-butyl 3-(bromomethyl)indole-1-carboxylate

C14H16BrNO2 — CID 582475

IUPACtert-butyl 3-(bromomethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CBr)c2ccccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3
InChIKeyNRFDZZBPGMUOQD-UHFFFAOYSA-N
MW310.19 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 3-(bromomethyl)indole-1-carboxylate

tert-butyl 3-(bromomethyl)indole-1-carboxylate (PubChem CID 582475) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)indole-1-carboxylate
PubChem CID582475
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nametert-butyl 3-(bromomethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CBr)c2ccccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3
InChIKeyNRFDZZBPGMUOQD-UHFFFAOYSA-N
XLogP4.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)indole-1-carboxylate (CID 582475) is tert-butyl 3-(bromomethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CBr)c2ccccc21.
What is the InChIKey of tert-butyl 3-(bromomethyl)indole-1-carboxylate?
The InChIKey is NRFDZZBPGMUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)indole-1-carboxylate?
tert-butyl 3-(bromomethyl)indole-1-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)indole-1-carboxylate is sourced from PubChem (CID 582475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).