4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

C20H25N5O2 — CID 95197415

IUPAC4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nn(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-3-25-19(22-23(2)20(25)27)14-7-6-10-24(13-14)18(26)11-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21H,3,6-7,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyMEVWCGHTOUIIEE-AWEZNQCLSA-N
MW367.45 g/mol
LogP2.03
Rot. Bonds4

About 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one

4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 95197415) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID95197415
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nn(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-3-25-19(22-23(2)20(25)27)14-7-6-10-24(13-14)18(26)11-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21H,3,6-7,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyMEVWCGHTOUIIEE-AWEZNQCLSA-N
XLogP2.03
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 95208373
1-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124554934
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
1-(3-benzoylpiperidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 110394484
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 75479286
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 95197415) is 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is MEVWCGHTOUIIEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-25-19(22-23(2)20(25)27)14-7-6-10-24(13-14)18(26)11-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21H,3,6-7,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 367.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).