(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one

C25H30N2O3 — CID 9350109

IUPAC(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H30N2O3/c1-17-13-18(2)23(19(3)14-17)22(28)15-25(30)20-9-5-6-10-21(20)27(24(25)29)16-26-11-7-4-8-12-26/h5-6,9-10,13-14,30H,4,7-8,11-12,15-16H2,1-3H3/t25-/m0/s1
InChIKeyZHFBZCMWLAVKMC-VWLOTQADSA-N
MW406.53 g/mol
LogP3.86
Rot. Bonds5

About (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one

(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one (PubChem CID 9350109) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
PubChem CID9350109
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)c(C)c1
InChIInChI=1S/C25H30N2O3/c1-17-13-18(2)23(19(3)14-17)22(28)15-25(30)20-9-5-6-10-21(20)27(24(25)29)16-26-11-7-4-8-12-26/h5-6,9-10,13-14,30H,4,7-8,11-12,15-16H2,1-3H3/t25-/m0/s1
InChIKeyZHFBZCMWLAVKMC-VWLOTQADSA-N
XLogP3.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one with MolForge

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Related Compounds

(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 1425972
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987
(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
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
(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
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41339036
(3S)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 28924579
3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 17172733
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-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one (CID 9350109) is (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one is Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccccc32)c(C)c1.
What is the InChIKey of (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
The InChIKey is ZHFBZCMWLAVKMC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17-13-18(2)23(19(3)14-17)22(28)15-25(30)20-9-5-6-10-21(20)27(24(25)29)16-26-11-7-4-8-12-26/h5-6,9-10,13-14,30H,4,7-8,11-12,15-16H2,1-3H3/t25-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one?
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.86, 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-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 9350109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).