4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

C22H16N4O3 — CID 122181026

IUPAC4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16N4O3/c1-13-17(10-18-20(27)24-22(29)25-21(18)28)16-4-2-3-5-19(16)26(13)12-15-8-6-14(11-23)7-9-15/h2-10H,12H2,1H3,(H2,24,25,27,28,29)
InChIKeyJSDSQBVKQABPAN-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.62
Rot. Bonds3

About 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 122181026) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID122181026
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16N4O3/c1-13-17(10-18-20(27)24-22(29)25-21(18)28)16-4-2-3-5-19(16)26(13)12-15-8-6-14(11-23)7-9-15/h2-10H,12H2,1H3,(H2,24,25,27,28,29)
InChIKeyJSDSQBVKQABPAN-UHFFFAOYSA-N
XLogP2.62
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 122181026) is 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is Cc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is JSDSQBVKQABPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-13-17(10-18-20(27)24-22(29)25-21(18)28)16-4-2-3-5-19(16)26(13)12-15-8-6-14(11-23)7-9-15/h2-10H,12H2,1H3,(H2,24,25,27,28,29).
What are the key properties of 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 384.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 122181026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).