2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile

C21H16BrN5O2 — CID 44543359

IUPAC2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile
SMILESC=C(C#N)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc21
InChIInChI=1S/C21H16BrN5O2/c1-14(10-23)21(29)18-9-16(22)7-8-19(18)27(20(21)28)13-17-12-26(25-24-17)11-15-5-3-2-4-6-15/h2-9,12,29H,1,11,13H2
InChIKeyCUONECFDSXPILC-UHFFFAOYSA-N
MW450.30 g/mol
LogP2.90
Rot. Bonds5

About 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile

2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile (PubChem CID 44543359) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile
PubChem CID44543359
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile
SMILESC=C(C#N)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc21
InChIInChI=1S/C21H16BrN5O2/c1-14(10-23)21(29)18-9-16(22)7-8-19(18)27(20(21)28)13-17-12-26(25-24-17)11-15-5-3-2-4-6-15/h2-9,12,29H,1,11,13H2
InChIKeyCUONECFDSXPILC-UHFFFAOYSA-N
XLogP2.90
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile?
The IUPAC name of 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile (CID 44543359) is 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile is C=C(C#N)C1(O)C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc21.
What is the InChIKey of 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile?
The InChIKey is CUONECFDSXPILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c1-14(10-23)21(29)18-9-16(22)7-8-19(18)27(20(21)28)13-17-12-26(25-24-17)11-15-5-3-2-4-6-15/h2-9,12,29H,1,11,13H2.
What are the key properties of 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile?
2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile has a molecular weight of 450.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-2-oxoindol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 44543359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).