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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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).