hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone

C21H24N2O3 — CID 154689061

IUPAChexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c[nH]c3ccccc23)c[nH]c1C.CCC(=O)CC(C)=O
InChIInChI=1S/C15H14N2O.C6H10O2/c1-9-15(10(2)18)13(8-16-9)12-7-17-14-6-4-3-5-11(12)14;1-3-6(8)4-5(2)7/h3-8,16-17H,1-2H3;3-4H2,1-2H3
InChIKeyZUEVMEGHQPBIQH-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.62
Rot. Bonds5

About hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone

hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 154689061) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Namehexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID154689061
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namehexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c[nH]c3ccccc23)c[nH]c1C.CCC(=O)CC(C)=O
InChIInChI=1S/C15H14N2O.C6H10O2/c1-9-15(10(2)18)13(8-16-9)12-7-17-14-6-4-3-5-11(12)14;1-3-6(8)4-5(2)7/h3-8,16-17H,1-2H3;3-4H2,1-2H3
InChIKeyZUEVMEGHQPBIQH-UHFFFAOYSA-N
XLogP4.62
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174611519
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methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
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methyl 2-(1H-indol-3-yl)benzoate
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N-[(E)-butan-2-ylideneamino]-5-(1H-indol-3-yl)-1,2-oxazole-3-carboxamide
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7-ethyl-3-(1H-indol-3-yl)-1H-indole
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6-(1H-indol-3-yl)hexan-3-one
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methyl acetate;3-methyl-1H-indole
CID 90804638
3,4-bis(1H-indol-3-yl)-1-(8-oxodecanoyl)pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)-1-(7-oxononyl)pyrrole-2,5-dione
CID 157130886
ethyl acetate;3-methyl-1H-indole
CID 68993310
N-[3-(1H-indol-3-yl)-4-methylphenyl]benzamide
CID 102266591
4-(1H-indol-3-yl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82487831

Frequently Asked Questions

What is the IUPAC name of hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone (CID 154689061) is hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(-c2c[nH]c3ccccc23)c[nH]c1C.CCC(=O)CC(C)=O.
What is the InChIKey of hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is ZUEVMEGHQPBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C6H10O2/c1-9-15(10(2)18)13(8-16-9)12-7-17-14-6-4-3-5-11(12)14;1-3-6(8)4-5(2)7/h3-8,16-17H,1-2H3;3-4H2,1-2H3.
What are the key properties of hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone?
hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,4-dione;1-[4-(1H-indol-3-yl)-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).