3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide

C12H8BrN3O — CID 3150781

IUPAC3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccc(Br)cc12)C(N)=O
InChIInChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17)
InChIKeyBPSQFGPZMCCZID-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.32
Rot. Bonds2

About 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide

3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide (PubChem CID 3150781) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
PubChem CID3150781
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1c[nH]c2ccc(Br)cc12)C(N)=O
InChIInChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17)
InChIKeyBPSQFGPZMCCZID-UHFFFAOYSA-N
XLogP2.32
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide (CID 3150781) is 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide is N#CC(=Cc1c[nH]c2ccc(Br)cc12)C(N)=O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
The InChIKey is BPSQFGPZMCCZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-9-1-2-11-10(4-9)8(6-16-11)3-7(5-14)12(15)17/h1-4,6,16H,(H2,15,17).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide?
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide has a molecular weight of 290.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).