3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one

C23H27N3O3 — CID 169417439

IUPAC3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
SMILESCCN1CCN(C(=O)c2c(C)cc(CCc3c[nH]c4ccccc34)oc2=O)CC1
InChIInChI=1S/C23H27N3O3/c1-3-25-10-12-26(13-11-25)22(27)21-16(2)14-18(29-23(21)28)9-8-17-15-24-20-7-5-4-6-19(17)20/h4-7,14-15,24H,3,8-13H2,1-2H3
InChIKeyOVKGRUCUVVRPGZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.99
Rot. Bonds5

About 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one

3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one (PubChem CID 169417439) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one.

Molecular Properties

Compound Name3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
PubChem CID169417439
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
SMILESCCN1CCN(C(=O)c2c(C)cc(CCc3c[nH]c4ccccc34)oc2=O)CC1
InChIInChI=1S/C23H27N3O3/c1-3-25-10-12-26(13-11-25)22(27)21-16(2)14-18(29-23(21)28)9-8-17-15-24-20-7-5-4-6-19(17)20/h4-7,14-15,24H,3,8-13H2,1-2H3
InChIKeyOVKGRUCUVVRPGZ-UHFFFAOYSA-N
XLogP2.99
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
CID 169416633
3-(3-aminopiperidine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 170509756
N-[3-(dimethylamino)butyl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170505084
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170508113
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170507097
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170510364
6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-3-yl)methyl]pyran-3-carboxamide
CID 170509914
6-[2-(1H-indol-3-yl)ethyl]-N,4-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)-2-oxopyran-3-carboxamide
CID 170503697
(4-ethylpiperazin-1-yl)-[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367329
acetic acid;N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 171707291
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
N-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170506099

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one?
The IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one (CID 169417439) is 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one.
What is the SMILES notation for 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one?
The canonical SMILES for 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one is CCN1CCN(C(=O)c2c(C)cc(CCc3c[nH]c4ccccc34)oc2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one?
The InChIKey is OVKGRUCUVVRPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-25-10-12-26(13-11-25)22(27)21-16(2)14-18(29-23(21)28)9-8-17-15-24-20-7-5-4-6-19(17)20/h4-7,14-15,24H,3,8-13H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one?
3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one is sourced from PubChem (CID 169417439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).