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

C26H27NO2 — CID 118557882

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)ccc2C1=O
InChIInChI=1S/C26H27NO2/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2/h4-12,16,20,23H,13-15H2,1-3H3
InChIKeyFDNONNIZVXIZQU-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.17
Rot. Bonds5

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

2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one (PubChem CID 118557882) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one
PubChem CID118557882
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)ccc2C1=O
InChIInChI=1S/C26H27NO2/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2/h4-12,16,20,23H,13-15H2,1-3H3
InChIKeyFDNONNIZVXIZQU-UHFFFAOYSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one with MolForge

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Related Compounds

4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one
CID 3146156
N4,N4-diethyl-9-oxo-9H-fluorene-4-carboxamide
CID 2801781
1-(9H-fluoren-2-yl)-5-piperidin-1-ylpentan-1-one
CID 566621
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
2-(Piperidine-1-carbonyl)fluoren-9-one
CID 1092427
9H-fluoren-4-yl(piperidino)methanone
CID 2802294
2-(1-Benzyl-piperidin-4-ylmethyl)-indan-1-one; hydrochloride
CID 9797115
2-[(1-Benzylpiperidin-4-yl)methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 9928611
2-[2-(1-Benzylpiperidin-4-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 10109683
2-[[3-acetyl-1-(o-tolylmethyl)-4H-pyridin-4-yl]methyl]-5,6-dimethyl-indan-1-one
CID 118557950
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134151427
Rmi 11002
CID 47984

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one (CID 118557882) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one is CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)ccc2C1=O.
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one?
The InChIKey is FDNONNIZVXIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2/h4-12,16,20,23H,13-15H2,1-3H3.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one has a molecular weight of 385.51 g/mol, XLogP of 5.17, 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-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 118557882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).