4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

C26H32ClN3O3 — CID 118638485

IUPAC4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
SMILESCOc1cc(Cl)cc(CN(C)C2CCN(CCc3c[nH]c4ccccc34)C(=O)C2C(C)O)c1
InChIInChI=1S/C26H32ClN3O3/c1-17(31)25-24(29(2)16-18-12-20(27)14-21(13-18)33-3)9-11-30(26(25)32)10-8-19-15-28-23-7-5-4-6-22(19)23/h4-7,12-15,17,24-25,28,31H,8-11,16H2,1-3H3
InChIKeyAGMRQJHFFQJXHE-UHFFFAOYSA-N
MW470.01 g/mol
LogP4.10
Rot. Bonds8

About 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one

4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (PubChem CID 118638485) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
PubChem CID118638485
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
SMILESCOc1cc(Cl)cc(CN(C)C2CCN(CCc3c[nH]c4ccccc34)C(=O)C2C(C)O)c1
InChIInChI=1S/C26H32ClN3O3/c1-17(31)25-24(29(2)16-18-12-20(27)14-21(13-18)33-3)9-11-30(26(25)32)10-8-19-15-28-23-7-5-4-6-22(19)23/h4-7,12-15,17,24-25,28,31H,8-11,16H2,1-3H3
InChIKeyAGMRQJHFFQJXHE-UHFFFAOYSA-N
XLogP4.10
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(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
3-[2-[4-(3-chlorophenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 21428727
2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91638530
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026
1-ethyl-8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26227519
(3,5-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]azanium
CID 2055772
N-cyclopropyl-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 26378402
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177
(1R,5S)-4-benzyl-4-hydroxy-3-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[3.2.0]heptan-2-one
CID 122207205
[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The IUPAC name of 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one (CID 118638485) is 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The canonical SMILES for 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one is COc1cc(Cl)cc(CN(C)C2CCN(CCc3c[nH]c4ccccc34)C(=O)C2C(C)O)c1.
What is the InChIKey of 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
The InChIKey is AGMRQJHFFQJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-17(31)25-24(29(2)16-18-12-20(27)14-21(13-18)33-3)9-11-30(26(25)32)10-8-19-15-28-23-7-5-4-6-22(19)23/h4-7,12-15,17,24-25,28,31H,8-11,16H2,1-3H3.
What are the key properties of 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one?
4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one has a molecular weight of 470.01 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxyphenyl)methyl-methylamino]-3-(1-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 118638485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).