2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one

C27H29NO2 — CID 118557950

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)c(C)cc2C1=O
InChIInChI=1S/C27H29NO2/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30/h5-12,16,21,24H,13-15H2,1-4H3
InChIKeyASPFGIJSPMICGX-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.48
Rot. Bonds5

About 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one

2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one (PubChem CID 118557950) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one
PubChem CID118557950
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)c(C)cc2C1=O
InChIInChI=1S/C27H29NO2/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30/h5-12,16,21,24H,13-15H2,1-4H3
InChIKeyASPFGIJSPMICGX-UHFFFAOYSA-N
XLogP5.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one (CID 118557950) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one is CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)c(C)cc2C1=O.
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one?
The InChIKey is ASPFGIJSPMICGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30/h5-12,16,21,24H,13-15H2,1-4H3.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one has a molecular weight of 399.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 118557950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).