1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione

C24H18ClNO2 — CID 3046553

IUPAC1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione
SMILESCn1c(-c2ccccc2)c(C(=O)CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H18ClNO2/c1-26-20-10-6-5-9-19(20)23(24(26)17-7-3-2-4-8-17)22(28)15-21(27)16-11-13-18(25)14-12-16/h2-14H,15H2,1H3
InChIKeyRMMAXJNOYVTYCQ-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.95
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione

1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione (PubChem CID 3046553) has the molecular formula C24H18ClNO2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione
PubChem CID3046553
Molecular FormulaC24H18ClNO2
Molecular Weight387.87 g/mol
Exact Mass387.10
IUPAC Name1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione
SMILESCn1c(-c2ccccc2)c(C(=O)CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H18ClNO2/c1-26-20-10-6-5-9-19(20)23(24(26)17-7-3-2-4-8-17)22(28)15-21(27)16-11-13-18(25)14-12-16/h2-14H,15H2,1H3
InChIKeyRMMAXJNOYVTYCQ-UHFFFAOYSA-N
XLogP5.95
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione (CID 3046553) is 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione is Cn1c(-c2ccccc2)c(C(=O)CC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione?
The InChIKey is RMMAXJNOYVTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO2/c1-26-20-10-6-5-9-19(20)23(24(26)17-7-3-2-4-8-17)22(28)15-21(27)16-11-13-18(25)14-12-16/h2-14H,15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione?
1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione has a molecular weight of 387.87 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1-methyl-2-phenylindol-3-yl)propane-1,3-dione is sourced from PubChem (CID 3046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).