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

C23H16ClNO2 — CID 3046555

IUPAC1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO2/c24-17-12-10-15(11-13-17)20(26)14-21(27)22-18-8-4-5-9-19(18)25-23(22)16-6-2-1-3-7-16/h1-13,25H,14H2
InChIKeyAJIPMIRWEMTWFW-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.94
Rot. Bonds5

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

1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione (PubChem CID 3046555) has the molecular formula C23H16ClNO2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione
PubChem CID3046555
Molecular FormulaC23H16ClNO2
Molecular Weight373.84 g/mol
Exact Mass373.09
IUPAC Name1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO2/c24-17-12-10-15(11-13-17)20(26)14-21(27)22-18-8-4-5-9-19(18)25-23(22)16-6-2-1-3-7-16/h1-13,25H,14H2
InChIKeyAJIPMIRWEMTWFW-UHFFFAOYSA-N
XLogP5.94
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione (CID 3046555) is 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione is O=C(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione?
The InChIKey is AJIPMIRWEMTWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO2/c24-17-12-10-15(11-13-17)20(26)14-21(27)22-18-8-4-5-9-19(18)25-23(22)16-6-2-1-3-7-16/h1-13,25H,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione?
1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione has a molecular weight of 373.84 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-phenyl-1H-indol-3-yl)propane-1,3-dione is sourced from PubChem (CID 3046555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).