tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate

C15H16BrNO4 — CID 166107028

IUPACtert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
SMILESCC(=O)Oc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BrNO4/c1-9(18)20-12-7-5-6-11-13(12)10(16)8-17(11)14(19)21-15(2,3)4/h5-8H,1-4H3
InChIKeyPDJPDFPZKVUJAY-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate

tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate (PubChem CID 166107028) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
PubChem CID166107028
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Nametert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate
SMILESCC(=O)Oc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16BrNO4/c1-9(18)20-12-7-5-6-11-13(12)10(16)8-17(11)14(19)21-15(2,3)4/h5-8H,1-4H3
InChIKeyPDJPDFPZKVUJAY-UHFFFAOYSA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate (CID 166107028) is tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate is CC(=O)Oc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate?
The InChIKey is PDJPDFPZKVUJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-9(18)20-12-7-5-6-11-13(12)10(16)8-17(11)14(19)21-15(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate?
tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-3-bromoindole-1-carboxylate is sourced from PubChem (CID 166107028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).