4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione

C22H19NO2 — CID 149323151

IUPAC4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCc1cccc(C)c1C1=C(c2c(C)[nH]c3ccccc23)C(=O)CC1=O
InChIInChI=1S/C22H19NO2/c1-12-7-6-8-13(2)19(12)21-17(24)11-18(25)22(21)20-14(3)23-16-10-5-4-9-15(16)20/h4-10,23H,11H2,1-3H3
InChIKeyYAVZHDXQLMEMGF-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.55
Rot. Bonds2

About 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione

4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 149323151) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID149323151
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCc1cccc(C)c1C1=C(c2c(C)[nH]c3ccccc23)C(=O)CC1=O
InChIInChI=1S/C22H19NO2/c1-12-7-6-8-13(2)19(12)21-17(24)11-18(25)22(21)20-14(3)23-16-10-5-4-9-15(16)20/h4-10,23H,11H2,1-3H3
InChIKeyYAVZHDXQLMEMGF-UHFFFAOYSA-N
XLogP4.55
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 153087503
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357
3-(2-methyl-1H-indol-3-yl)-2H-furan-5-one
CID 135044283
6-(2-methyl-1H-indol-3-yl)-1H-pyrimidin-2-one
CID 116900687
1-methyl-3-(2-methyl-1H-indol-3-yl)-4-thiophen-3-ylpyrrole-2,5-dione
CID 24813898
3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 70345134
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
2-(2-methyl-1H-indol-3-yl)benzoic acid
CID 82039867
4-(2-methyl-1H-indol-3-yl)phenol
CID 69113078
3,22-dimethyl-8,17-diazatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene-9,16-dione
CID 22971523
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione (CID 149323151) is 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione is Cc1cccc(C)c1C1=C(c2c(C)[nH]c3ccccc23)C(=O)CC1=O.
What is the InChIKey of 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is YAVZHDXQLMEMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-12-7-6-8-13(2)19(12)21-17(24)11-18(25)22(21)20-14(3)23-16-10-5-4-9-15(16)20/h4-10,23H,11H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 329.40 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 149323151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).