1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione

C18H15NO2 — CID 160732644

IUPAC1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
SMILESCc1ccc(CC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)10-17(20)18(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3
InChIKeyRWGOBHOFYZRXPJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.47
Rot. Bonds4

About 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione

1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione (PubChem CID 160732644) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
PubChem CID160732644
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione
SMILESCc1ccc(CC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)10-17(20)18(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3
InChIKeyRWGOBHOFYZRXPJ-UHFFFAOYSA-N
XLogP3.47
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

carbanide;3-(3,3-dimethyl-2H-indol-1-id-6-yl)-1-(1H-indol-3-yl)propane-1,2-dione;ethane;propane;tungsten(2+)
CID 158361121
1-(1H-indol-3-yl)-2-(3-methylphenyl)ethanone
CID 588980
2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(E)-1-(1H-indol-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 15122795
sodium 1H-indole-3-carboxylate
CID 23698293
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 113084102
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
3-[2,2-difluoro-1-(4-methylphenyl)ethenyl]-1H-indole
CID 172643302
N-bis(4-methylanilino)phosphoryl-1H-indole-3-carboxamide
CID 3390781

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione (CID 160732644) is 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione is Cc1ccc(CC(=O)C(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione?
The InChIKey is RWGOBHOFYZRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-6-8-13(9-7-12)10-17(20)18(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione?
1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione has a molecular weight of 277.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-3-(4-methylphenyl)propane-1,2-dione is sourced from PubChem (CID 160732644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).