4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one

C21H21N3O4 — CID 169416633

IUPAC4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
SMILESCc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C21H21N3O4/c1-13-10-15(7-6-14-11-23-17-5-3-2-4-16(14)17)28-21(27)19(13)20(26)24-9-8-22-18(25)12-24/h2-5,10-11,23H,6-9,12H2,1H3,(H,22,25)
InChIKeyOWSPBZMOLWVKTD-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.79
Rot. Bonds4

About 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one

4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one (PubChem CID 169416633) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
PubChem CID169416633
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
SMILESCc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C21H21N3O4/c1-13-10-15(7-6-14-11-23-17-5-3-2-4-16(14)17)28-21(27)19(13)20(26)24-9-8-22-18(25)12-24/h2-5,10-11,23H,6-9,12H2,1H3,(H,22,25)
InChIKeyOWSPBZMOLWVKTD-UHFFFAOYSA-N
XLogP1.79
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 169417439
3-(3-aminopiperidine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 170509756
6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-3-yl)methyl]pyran-3-carboxamide
CID 170509914
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
N-[3-(dimethylamino)butyl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170505084
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
6-[2-(1H-indol-3-yl)ethyl]-N,4-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)-2-oxopyran-3-carboxamide
CID 170503697
N-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170506099
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110996742

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one (CID 169416633) is 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one is Cc1cc(CCc2c[nH]c3ccccc23)oc(=O)c1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one?
The InChIKey is OWSPBZMOLWVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-10-15(7-6-14-11-23-17-5-3-2-4-16(14)17)28-21(27)19(13)20(26)24-9-8-22-18(25)12-24/h2-5,10-11,23H,6-9,12H2,1H3,(H,22,25).
What are the key properties of 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one?
4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one has a molecular weight of 379.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 169416633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).