(5-bromo-1H-indol-3-yl) prop-2-enoate

C11H8BrNO2 — CID 102248258

IUPAC(5-bromo-1H-indol-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO2/c1-2-11(14)15-10-6-13-9-4-3-7(12)5-8(9)10/h2-6,13H,1H2
InChIKeyXGWYCAHIMNZAMI-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.02
Rot. Bonds2

About (5-bromo-1H-indol-3-yl) prop-2-enoate

(5-bromo-1H-indol-3-yl) prop-2-enoate (PubChem CID 102248258) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (5-bromo-1H-indol-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-bromo-1H-indol-3-yl) prop-2-enoate
PubChem CID102248258
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(5-bromo-1H-indol-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO2/c1-2-11(14)15-10-6-13-9-4-3-7(12)5-8(9)10/h2-6,13H,1H2
InChIKeyXGWYCAHIMNZAMI-UHFFFAOYSA-N
XLogP3.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-3-yl) prop-2-enoate?
The IUPAC name of (5-bromo-1H-indol-3-yl) prop-2-enoate (CID 102248258) is (5-bromo-1H-indol-3-yl) prop-2-enoate.
What is the SMILES notation for (5-bromo-1H-indol-3-yl) prop-2-enoate?
The canonical SMILES for (5-bromo-1H-indol-3-yl) prop-2-enoate is C=CC(=O)Oc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1H-indol-3-yl) prop-2-enoate?
The InChIKey is XGWYCAHIMNZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-2-11(14)15-10-6-13-9-4-3-7(12)5-8(9)10/h2-6,13H,1H2.
What are the key properties of (5-bromo-1H-indol-3-yl) prop-2-enoate?
(5-bromo-1H-indol-3-yl) prop-2-enoate has a molecular weight of 266.09 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-3-yl) prop-2-enoate is sourced from PubChem (CID 102248258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).