2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

C19H18N2O2 — CID 51085287

IUPAC2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)C(=O)C1CC=CCC1
InChIInChI=1S/C19H18N2O2/c1-12-17(14-9-5-6-10-16(14)21-12)19(23)15(11-20)18(22)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15,21H,4,7-8H2,1H3
InChIKeyGHFGBSGSVOYXJT-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.72
Rot. Bonds4

About 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 51085287) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
PubChem CID51085287
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)C(C#N)C(=O)C1CC=CCC1
InChIInChI=1S/C19H18N2O2/c1-12-17(14-9-5-6-10-16(14)21-12)19(23)15(11-20)18(22)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15,21H,4,7-8H2,1H3
InChIKeyGHFGBSGSVOYXJT-UHFFFAOYSA-N
XLogP3.72
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932524
(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 98449853
cyclooctyl-(2-methyl-1H-indol-3-yl)methanone
CID 65018781
2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 60584722
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019458
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8899178

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (CID 51085287) is 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is Cc1[nH]c2ccccc2c1C(=O)C(C#N)C(=O)C1CC=CCC1.
What is the InChIKey of 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The InChIKey is GHFGBSGSVOYXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-17(14-9-5-6-10-16(14)21-12)19(23)15(11-20)18(22)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15,21H,4,7-8H2,1H3.
What are the key properties of 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 306.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 51085287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).