(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol

C20H25N5O — CID 51872225

IUPAC(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
SMILESCCn1cc([C@H](O)CN2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C20H25N5O/c1-2-24-14-17(16-6-3-4-7-18(16)24)19(26)15-23-10-12-25(13-11-23)20-21-8-5-9-22-20/h3-9,14,19,26H,2,10-13,15H2,1H3/t19-/m1/s1
InChIKeyKKAODIQHVQABKE-LJQANCHMSA-N
MW351.45 g/mol
LogP2.31
Rot. Bonds5

About (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol

(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol (PubChem CID 51872225) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
PubChem CID51872225
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
SMILESCCn1cc([C@H](O)CN2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C20H25N5O/c1-2-24-14-17(16-6-3-4-7-18(16)24)19(26)15-23-10-12-25(13-11-23)20-21-8-5-9-22-20/h3-9,14,19,26H,2,10-13,15H2,1H3/t19-/m1/s1
InChIKeyKKAODIQHVQABKE-LJQANCHMSA-N
XLogP2.31
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(1-ethylindol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51872224
(1R)-1-(1-methylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 51872206
(1S)-1-(1-methylindol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51587956
(1S)-1-(1-ethylindol-3-yl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 92589994
(1R)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(1-ethylindol-3-yl)ethanol
CID 92589991
1-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 82215753
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 112561188
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955195
(2S)-1-(2-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 95390818
1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 18069562

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol?
The IUPAC name of (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol (CID 51872225) is (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol?
The canonical SMILES for (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol is CCn1cc([C@H](O)CN2CCN(c3ncccn3)CC2)c2ccccc21.
What is the InChIKey of (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol?
The InChIKey is KKAODIQHVQABKE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25N5O/c1-2-24-14-17(16-6-3-4-7-18(16)24)19(26)15-23-10-12-25(13-11-23)20-21-8-5-9-22-20/h3-9,14,19,26H,2,10-13,15H2,1H3/t19-/m1/s1.
What are the key properties of (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol?
(1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol has a molecular weight of 351.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-ethylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol is sourced from PubChem (CID 51872225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).