(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C26H27N5O3 — CID 26367443

IUPAC(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H27N5O3/c1-34-22-10-5-3-8-19(22)23(30-13-15-31(16-14-30)26-27-11-6-12-28-26)25(33)24(32)20-17-29-21-9-4-2-7-18(20)21/h2-12,17,23,25,29,33H,13-16H2,1H3/t23-,25+/m0/s1
InChIKeyXYALGUKDVRVENS-UKILVPOCSA-N
MW457.53 g/mol
LogP3.07
Rot. Bonds7

About (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 26367443) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID26367443
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H27N5O3/c1-34-22-10-5-3-8-19(22)23(30-13-15-31(16-14-30)26-27-11-6-12-28-26)25(33)24(32)20-17-29-21-9-4-2-7-18(20)21/h2-12,17,23,25,29,33H,13-16H2,1H3/t23-,25+/m0/s1
InChIKeyXYALGUKDVRVENS-UKILVPOCSA-N
XLogP3.07
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 26367394
(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 26367416
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26367322
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 163432358
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8893705
(2R,3R)-3-(4-chlorophenyl)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 51630361
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 26367756
2-hydroxy-1-(1H-indol-3-yl)-3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 17036982
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 9116558
(2R)-1-(1H-indol-3-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-phenylethanone
CID 31443537
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 26367443) is (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XYALGUKDVRVENS-UKILVPOCSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-22-10-5-3-8-19(22)23(30-13-15-31(16-14-30)26-27-11-6-12-28-26)25(33)24(32)20-17-29-21-9-4-2-7-18(20)21/h2-12,17,23,25,29,33H,13-16H2,1H3/t23-,25+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 457.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 26367443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).