(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

C25H31N3O2 — CID 118638558

IUPAC(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
SMILESCC(O)[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)CC[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C25H31N3O2/c1-18(29)24-23(27(2)17-19-8-4-3-5-9-19)13-15-28(25(24)30)14-12-20-16-26-22-11-7-6-10-21(20)22/h3-11,16,18,23-24,26,29H,12-15,17H2,1-2H3/t18?,23-,24-/m0/s1
InChIKeyKTHDDULTINSDKA-JUQRWGLSSA-N
MW405.54 g/mol
LogP3.44
Rot. Bonds7

About (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (PubChem CID 118638558) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
PubChem CID118638558
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
SMILESCC(O)[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)CC[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C25H31N3O2/c1-18(29)24-23(27(2)17-19-8-4-3-5-9-19)13-15-28(25(24)30)14-12-20-16-26-22-11-7-6-10-21(20)22/h3-11,16,18,23-24,26,29H,12-15,17H2,1-2H3/t18?,23-,24-/m0/s1
InChIKeyKTHDDULTINSDKA-JUQRWGLSSA-N
XLogP3.44
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 118638537
4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 118638485
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(1R,5S)-4-benzyl-4-hydroxy-3-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[3.2.0]heptan-2-one
CID 122207205
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2462867

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The IUPAC name of (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (CID 118638558) is (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.
What is the SMILES notation for (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The canonical SMILES for (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one is CC(O)[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)CC[C@@H]1N(C)Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The InChIKey is KTHDDULTINSDKA-JUQRWGLSSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(29)24-23(27(2)17-19-8-4-3-5-9-19)13-15-28(25(24)30)14-12-20-16-26-22-11-7-6-10-21(20)22/h3-11,16,18,23-24,26,29H,12-15,17H2,1-2H3/t18?,23-,24-/m0/s1.
What are the key properties of (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one has a molecular weight of 405.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 118638558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).