(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile

C17H12BrN3O — CID 90204768

IUPAC(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+
InChIKeyQDLIHZAKOVIGIY-KPKJPENVSA-N
MW354.21 g/mol
LogP4.40
Rot. Bonds3

About (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile

(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 90204768) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID90204768
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+
InChIKeyQDLIHZAKOVIGIY-KPKJPENVSA-N
XLogP4.40
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.40
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 (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile (CID 90204768) is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile is COc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is QDLIHZAKOVIGIY-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+.
What are the key properties of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 90204768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).