(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile

C20H20N2O2 — CID 134375586

IUPAC(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C
InChIInChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+
InChIKeyBBWNFCJULIIUAE-DHZHZOJOSA-N
MW320.39 g/mol
LogP4.13
Rot. Bonds2

About (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile

(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile (PubChem CID 134375586) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
PubChem CID134375586
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C
InChIInChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+
InChIKeyBBWNFCJULIIUAE-DHZHZOJOSA-N
XLogP4.13
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile with MolForge

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Related Compounds

8-(2-(diethylamino)ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 54580867
8-(2-Tert-butylamino-ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 49804871
8-(2-amino-ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66833792
8-Bromo-9-methoxy-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834078
9-(3-Hydroxy-3-methyl-butyl)-8-methoxy-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834113
8-ethenoxy-6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834243
2-(3-Cyano-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yloxy)-acetamide
CID 66834324
4-Amino-8-methoxy-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834353
6,6-Dimethyl-8-(oxetan-3-yloxy)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66834482
(3-Cyano-8-methoxy-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-9-yl)-propynoic acid
CID 66834590
9-((R)-2,3-Dihydroxy-propoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 66835016
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
CID 66835027

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile (CID 134375586) is (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile is COc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C.
What is the InChIKey of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The InChIKey is BBWNFCJULIIUAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+.
What are the key properties of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile has a molecular weight of 320.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 134375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).