(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile

C17H16N4O2 — CID 100683838

IUPAC(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
SMILESCN1CCc2ccc(C(=O)[C@@H](C#N)C(=O)c3nccn3C)cc21
InChIInChI=1S/C17H16N4O2/c1-20-7-5-11-3-4-12(9-14(11)20)15(22)13(10-18)16(23)17-19-6-8-21(17)2/h3-4,6,8-9,13H,5,7H2,1-2H3/t13-/m1/s1
InChIKeyJIBOOYWDGOVTFX-CYBMUJFWSA-N
MW308.34 g/mol
LogP1.62
Rot. Bonds4

About (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile

(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 100683838) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
PubChem CID100683838
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
SMILESCN1CCc2ccc(C(=O)[C@@H](C#N)C(=O)c3nccn3C)cc21
InChIInChI=1S/C17H16N4O2/c1-20-7-5-11-3-4-12(9-14(11)20)15(22)13(10-18)16(23)17-19-6-8-21(17)2/h3-4,6,8-9,13H,5,7H2,1-2H3/t13-/m1/s1
InChIKeyJIBOOYWDGOVTFX-CYBMUJFWSA-N
XLogP1.62
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile (CID 100683838) is (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile is CN1CCc2ccc(C(=O)[C@@H](C#N)C(=O)c3nccn3C)cc21.
What is the InChIKey of (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is JIBOOYWDGOVTFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-20-7-5-11-3-4-12(9-14(11)20)15(22)13(10-18)16(23)17-19-6-8-21(17)2/h3-4,6,8-9,13H,5,7H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
(2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 308.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-methyl-2,3-dihydroindole-6-carbonyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 100683838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).