5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole

C15H12BrN3 — CID 122209133

IUPAC5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole
SMILESC=CCc1cc2cc(Br)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12BrN3/c1-2-4-13-10-11-9-12(16)5-6-14(11)19(13)15-17-7-3-8-18-15/h2-3,5-10H,1,4H2
InChIKeyNGDCPSWQBKSNRO-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.91
Rot. Bonds3

About 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole

5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole (PubChem CID 122209133) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole.

Molecular Properties

Compound Name5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole
PubChem CID122209133
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole
SMILESC=CCc1cc2cc(Br)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12BrN3/c1-2-4-13-10-11-9-12(16)5-6-14(11)19(13)15-17-7-3-8-18-15/h2-3,5-10H,1,4H2
InChIKeyNGDCPSWQBKSNRO-UHFFFAOYSA-N
XLogP3.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole?
The IUPAC name of 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole (CID 122209133) is 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole.
What is the SMILES notation for 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole?
The canonical SMILES for 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole is C=CCc1cc2cc(Br)ccc2n1-c1ncccn1.
What is the InChIKey of 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole?
The InChIKey is NGDCPSWQBKSNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c1-2-4-13-10-11-9-12(16)5-6-14(11)19(13)15-17-7-3-8-18-15/h2-3,5-10H,1,4H2.
What are the key properties of 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole?
5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole has a molecular weight of 314.19 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole is sourced from PubChem (CID 122209133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).