(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one

C23H26N2O3 — CID 1425972

IUPAC(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C23H26N2O3/c1-17-9-11-18(12-10-17)21(26)15-23(28)19-7-3-4-8-20(19)25(22(23)27)16-24-13-5-2-6-14-24/h3-4,7-12,28H,2,5-6,13-16H2,1H3/t23-/m0/s1
InChIKeyBELXIODBTBSMCW-QHCPKHFHSA-N
MW378.47 g/mol
LogP3.25
Rot. Bonds5

About (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one

(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 1425972) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
PubChem CID1425972
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C23H26N2O3/c1-17-9-11-18(12-10-17)21(26)15-23(28)19-7-3-4-8-20(19)25(22(23)27)16-24-13-5-2-6-14-24/h3-4,7-12,28H,2,5-6,13-16H2,1H3/t23-/m0/s1
InChIKeyBELXIODBTBSMCW-QHCPKHFHSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 28924579
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 9350109
(3S)-3-hydroxy-3-(2-oxopropyl)-1-(piperidin-1-ylmethyl)indol-2-one
CID 748064
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40771718
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 40771694
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
5-bromo-3-hydroxy-3-phenacyl-1-(piperidin-1-ylmethyl)indol-2-one
CID 134119581

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one (CID 1425972) is (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The InChIKey is BELXIODBTBSMCW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-9-11-18(12-10-17)21(26)15-23(28)19-7-3-4-8-20(19)25(22(23)27)16-24-13-5-2-6-14-24/h3-4,7-12,28H,2,5-6,13-16H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 1425972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).