2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C18H22N2O2 — CID 70002086

IUPAC2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc2c(c1)CC(C)N2C=C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C18H22N2O2/c1-12-8-13-9-15(22-5)6-7-16(13)20(12)11-14(10-19)17(21)18(2,3)4/h6-7,9,11-12H,8H2,1-5H3
InChIKeyAIYQXPBDYMGPFU-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.47
Rot. Bonds3

About 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 70002086) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID70002086
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc2c(c1)CC(C)N2C=C(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C18H22N2O2/c1-12-8-13-9-15(22-5)6-7-16(13)20(12)11-14(10-19)17(21)18(2,3)4/h6-7,9,11-12H,8H2,1-5H3
InChIKeyAIYQXPBDYMGPFU-UHFFFAOYSA-N
XLogP3.47
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 70002086) is 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1ccc2c(c1)CC(C)N2C=C(C#N)C(=O)C(C)(C)C.
What is the InChIKey of 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is AIYQXPBDYMGPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-8-13-9-15(22-5)6-7-16(13)20(12)11-14(10-19)17(21)18(2,3)4/h6-7,9,11-12H,8H2,1-5H3.
What are the key properties of 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 298.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 70002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).