2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C20H22ClN5O — CID 113210074

IUPAC2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCN(c2ncccn2)CC1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H22ClN5O/c1-20(2,16-13-24-17-5-4-14(21)12-15(16)17)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h3-7,12-13,24H,8-11H2,1-2H3
InChIKeyMDYFTJRMPRFDFX-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.24
Rot. Bonds3

About 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 113210074) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID113210074
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCN(c2ncccn2)CC1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H22ClN5O/c1-20(2,16-13-24-17-5-4-14(21)12-15(16)17)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h3-7,12-13,24H,8-11H2,1-2H3
InChIKeyMDYFTJRMPRFDFX-UHFFFAOYSA-N
XLogP3.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-1H-indol-3-yl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 113210447
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-one
CID 113209885
2-(5-fluoro-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113209925
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965652
(5-chloro-1H-indol-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46556347
(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 41111489
2-(5-methoxy-1H-indol-3-yl)-2-methyl-1-morpholin-4-ylpropan-1-one
CID 113210139
ethyl 4-[2-(1H-indol-3-yl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 113208970
2-methyl-2-(methylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 62835425
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(5-chloro-1H-indol-3-yl)-2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 113210043

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 113210074) is 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CC(C)(C(=O)N1CCN(c2ncccn2)CC1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is MDYFTJRMPRFDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-20(2,16-13-24-17-5-4-14(21)12-15(16)17)18(27)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h3-7,12-13,24H,8-11H2,1-2H3.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 383.88 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 113210074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).