2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile

C20H12BrN3O — CID 123909918

IUPAC2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cnccc1-c1ccoc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H12BrN3O/c21-16-1-2-20-18(8-16)19(11-24-20)14(9-22)7-15-10-23-5-3-17(15)13-4-6-25-12-13/h1-8,10-12,24H
InChIKeyQTHVXHMNPTVWFU-UHFFFAOYSA-N
MW390.24 g/mol
LogP5.65
Rot. Bonds3

About 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile

2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile (PubChem CID 123909918) has the molecular formula C20H12BrN3O and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile
PubChem CID123909918
Molecular FormulaC20H12BrN3O
Molecular Weight390.24 g/mol
Exact Mass389.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cnccc1-c1ccoc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H12BrN3O/c21-16-1-2-20-18(8-16)19(11-24-20)14(9-22)7-15-10-23-5-3-17(15)13-4-6-25-12-13/h1-8,10-12,24H
InChIKeyQTHVXHMNPTVWFU-UHFFFAOYSA-N
XLogP5.65
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.24
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile (CID 123909918) is 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile is N#CC(=Cc1cnccc1-c1ccoc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile?
The InChIKey is QTHVXHMNPTVWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O/c21-16-1-2-20-18(8-16)19(11-24-20)14(9-22)7-15-10-23-5-3-17(15)13-4-6-25-12-13/h1-8,10-12,24H.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile?
2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile has a molecular weight of 390.24 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 123909918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).