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

C22H17NO3 — CID 153087503

IUPAC4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCC(=O)c1ccc(C2=C(c3c(C)[nH]c4ccccc34)C(=O)CC2=O)cc1
InChIInChI=1S/C22H17NO3/c1-12-20(16-5-3-4-6-17(16)23-12)22-19(26)11-18(25)21(22)15-9-7-14(8-10-15)13(2)24/h3-10,23H,11H2,1-2H3
InChIKeyVOMMHPFVFBLJIJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.13
Rot. Bonds3

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

4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 153087503) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID153087503
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCC(=O)c1ccc(C2=C(c3c(C)[nH]c4ccccc34)C(=O)CC2=O)cc1
InChIInChI=1S/C22H17NO3/c1-12-20(16-5-3-4-6-17(16)23-12)22-19(26)11-18(25)21(22)15-9-7-14(8-10-15)13(2)24/h3-10,23H,11H2,1-2H3
InChIKeyVOMMHPFVFBLJIJ-UHFFFAOYSA-N
XLogP4.13
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 149323151
4-(2-methyl-1H-indol-3-yl)phenol
CID 69113078
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
1-methyl-3-(2-methyl-1H-indol-3-yl)-4-thiophen-3-ylpyrrole-2,5-dione
CID 24813898
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8591530
1-[4-(3-benzyl-1H-indol-2-yl)phenyl]ethanone
CID 101026071
2-(2-methyl-1H-indol-3-yl)benzoic acid
CID 82039867
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
4-(4-acetylphenoxy)-1H-quinolin-2-one
CID 59237524
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione (CID 153087503) is 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione is CC(=O)c1ccc(C2=C(c3c(C)[nH]c4ccccc34)C(=O)CC2=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is VOMMHPFVFBLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-12-20(16-5-3-4-6-17(16)23-12)22-19(26)11-18(25)21(22)15-9-7-14(8-10-15)13(2)24/h3-10,23H,11H2,1-2H3.
What are the key properties of 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-5-(2-methyl-1H-indol-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 153087503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).