(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

C25H29Cl2N3O2 — CID 118638537

IUPAC(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-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)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H29Cl2N3O2/c1-16(31)24-23(29(2)15-17-11-19(26)13-20(27)12-17)8-10-30(25(24)32)9-7-18-14-28-22-6-4-3-5-21(18)22/h3-6,11-14,16,23-24,28,31H,7-10,15H2,1-2H3/t16?,23-,24-/m0/s1
InChIKeyDJPXSIVCVJMTBL-XVIIWGICSA-N
MW474.43 g/mol
LogP4.75
Rot. Bonds7

About (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (PubChem CID 118638537) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
PubChem CID118638537
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-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)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H29Cl2N3O2/c1-16(31)24-23(29(2)15-17-11-19(26)13-20(27)12-17)8-10-30(25(24)32)9-7-18-14-28-22-6-4-3-5-21(18)22/h3-6,11-14,16,23-24,28,31H,7-10,15H2,1-2H3/t16?,23-,24-/m0/s1
InChIKeyDJPXSIVCVJMTBL-XVIIWGICSA-N
XLogP4.75
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 118638485
(3R,4S)-4-[benzyl(methyl)amino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 118638558
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026
N-[(3-chlorophenyl)methyl]-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110616503
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 7647708
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
3-(4-chlorophenyl)-8-[2-(1H-indol-3-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 44591042
(1R,5S)-4-benzyl-4-hydroxy-3-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[3.2.0]heptan-2-one
CID 122207205

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The IUPAC name of (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (CID 118638537) is (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The canonical SMILES for (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-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)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The InChIKey is DJPXSIVCVJMTBL-XVIIWGICSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2/c1-16(31)24-23(29(2)15-17-11-19(26)13-20(27)12-17)8-10-30(25(24)32)9-7-18-14-28-22-6-4-3-5-21(18)22/h3-6,11-14,16,23-24,28,31H,7-10,15H2,1-2H3/t16?,23-,24-/m0/s1.
What are the key properties of (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
(3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one has a molecular weight of 474.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3,5-dichlorophenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 118638537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).