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

C25H24ClNO2 — CID 118557961

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H24ClNO2/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29/h3-10,13,15,18,21H,11-12,14H2,1-2H3
InChIKeyIRSKLJAPYHNFND-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.51
Rot. Bonds5

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

2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one (PubChem CID 118557961) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one
PubChem CID118557961
Molecular FormulaC25H24ClNO2
Molecular Weight405.93 g/mol
Exact Mass405.15
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one
SMILESCC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H24ClNO2/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29/h3-10,13,15,18,21H,11-12,14H2,1-2H3
InChIKeyIRSKLJAPYHNFND-UHFFFAOYSA-N
XLogP5.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
2-[[3-acetyl-1-(o-tolylmethyl)-4H-pyridin-4-yl]methyl]-5,6-dimethyl-indan-1-one
CID 118557950
2-Chloro-10-(2-N,N-dimethylaminoethyl)isoindolo[2,1-a]indol-5-one (33)
CID 129012333
5-Chloro-2-[(dimethylamino)methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 118714889
2-[[3-acetyl-1-(o-tolylmethyl)-4H-pyridin-4-yl]methyl]-5-methyl-indan-1-one
CID 118557882
5-butyl-10-(3,4-dichlorophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2936609
2-[[3-acetyl-1-[(3-chlorophenyl)methyl]-4H-pyridin-4-yl]methyl]-5-fluoro-2,3-dihydroinden-1-one
CID 145952548
2-Chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one
CID 171355070
[5-Chloro-2-[2-[(dimethylamino)methyl]phenyl]phenyl]-(2-fluorophenyl)methanone
CID 12787269
5-Chloro-2-(2-(3,4-dihydroisoquinolin-2(1h)-yl)ethyl)-2,3-dihydro-1h-inden-1-one
CID 132578545
5-Chloro-2-(1-ethyl-4-pyridinylidene)indene-1,3-dione
CID 13814420
5-Chloro-2-(2-(3,4-dihydroisoquinolin-2(1h)-yl)ethyl)-2-methyl-2,3-dihydro-1h-inden-1-one
CID 135209839

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one (CID 118557961) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one is CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one?
The InChIKey is IRSKLJAPYHNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29/h3-10,13,15,18,21H,11-12,14H2,1-2H3.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]-4H-pyridin-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one has a molecular weight of 405.93 g/mol, XLogP of 5.51, 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-chloro-2,3-dihydroinden-1-one is sourced from PubChem (CID 118557961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).