1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone

C32H38N4O — CID 144880055

IUPAC1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2c(-c3cncnc3)n(CC3CCN(CC(C)(C)C)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H38N4O/c1-23(37)26-11-9-24(10-12-26)17-29-28-7-5-6-8-30(28)36(31(29)27-18-33-22-34-19-27)20-25-13-15-35(16-14-25)21-32(2,3)4/h5-12,18-19,22,25H,13-17,20-21H2,1-4H3
InChIKeyARARNPGEAXMWJI-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.65
Rot. Bonds7

About 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone

1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone (PubChem CID 144880055) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone
PubChem CID144880055
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cc2c(-c3cncnc3)n(CC3CCN(CC(C)(C)C)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H38N4O/c1-23(37)26-11-9-24(10-12-26)17-29-28-7-5-6-8-30(28)36(31(29)27-18-33-22-34-19-27)20-25-13-15-35(16-14-25)21-32(2,3)4/h5-12,18-19,22,25H,13-17,20-21H2,1-4H3
InChIKeyARARNPGEAXMWJI-UHFFFAOYSA-N
XLogP6.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

methyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118211897
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
4-[[2-butyl-1-(piperidin-4-ylmethyl)indol-3-yl]methyl]benzoic acid;hydrochloride
CID 140753891
N-hydroxy-4-[[2-methyl-1-[[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzamide
CID 118211597
methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118212073
tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118212030
ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211671
methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211927
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212123
4-[[1-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone (CID 144880055) is 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(Cc2c(-c3cncnc3)n(CC3CCN(CC(C)(C)C)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone?
The InChIKey is ARARNPGEAXMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-23(37)26-11-9-24(10-12-26)17-29-28-7-5-6-8-30(28)36(31(29)27-18-33-22-34-19-27)20-25-13-15-35(16-14-25)21-32(2,3)4/h5-12,18-19,22,25H,13-17,20-21H2,1-4H3.
What are the key properties of 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone?
1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone has a molecular weight of 494.68 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]-2-pyrimidin-5-ylindol-3-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 144880055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).