[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone

C25H18O — CID 24874262

IUPAC[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone
SMILESCc1ccc2c(c1)CC(C(=O)c1ccccc1)=C2C#Cc1ccccc1
InChIInChI=1S/C25H18O/c1-18-12-14-22-21(16-18)17-24(25(26)20-10-6-3-7-11-20)23(22)15-13-19-8-4-2-5-9-19/h2-12,14,16H,17H2,1H3
InChIKeyALLZGJCZAKYMQZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.24
Rot. Bonds2

About [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone

[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone (PubChem CID 24874262) has the molecular formula C25H18O and a molecular weight of 334.42 g/mol. Its IUPAC name is [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone
PubChem CID24874262
Molecular FormulaC25H18O
Molecular Weight334.42 g/mol
Exact Mass334.14
IUPAC Name[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone
SMILESCc1ccc2c(c1)CC(C(=O)c1ccccc1)=C2C#Cc1ccccc1
InChIInChI=1S/C25H18O/c1-18-12-14-22-21(16-18)17-24(25(26)20-10-6-3-7-11-20)23(22)15-13-19-8-4-2-5-9-19/h2-12,14,16H,17H2,1H3
InChIKeyALLZGJCZAKYMQZ-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone?
The IUPAC name of [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone (CID 24874262) is [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone.
What is the SMILES notation for [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone?
The canonical SMILES for [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone is Cc1ccc2c(c1)CC(C(=O)c1ccccc1)=C2C#Cc1ccccc1.
What is the InChIKey of [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone?
The InChIKey is ALLZGJCZAKYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O/c1-18-12-14-22-21(16-18)17-24(25(26)20-10-6-3-7-11-20)23(22)15-13-19-8-4-2-5-9-19/h2-12,14,16H,17H2,1H3.
What are the key properties of [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone?
[6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone has a molecular weight of 334.42 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(2-phenylethynyl)-1H-inden-2-yl]-phenylmethanone is sourced from PubChem (CID 24874262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).