8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one

C21H26N6O — CID 167778732

IUPAC8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C21H26N6O/c1-2-27-18(13-15-14-22-17-6-4-3-5-16(15)17)24-25-20(27)26-11-9-21(10-12-26)8-7-19(28)23-21/h3-6,14,22H,2,7-13H2,1H3,(H,23,28)
InChIKeyFOZHCDJLLKNDKP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.62
Rot. Bonds4

About 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one

8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 167778732) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID167778732
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C21H26N6O/c1-2-27-18(13-15-14-22-17-6-4-3-5-16(15)17)24-25-20(27)26-11-9-21(10-12-26)8-7-19(28)23-21/h3-6,14,22H,2,7-13H2,1H3,(H,23,28)
InChIKeyFOZHCDJLLKNDKP-UHFFFAOYSA-N
XLogP2.62
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475386
2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 163993644
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 86272985
3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138378454
5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
CID 82204836
3-[(1-methyl-2,3-dihydropyrrol-5-yl)methyl]-1H-indole
CID 141342314
3-ethyl-1H-indole;methanamine
CID 142222050
(3S)-3-(1H-indol-3-ylmethyl)-3-methyl-1-naphthalen-1-yl-1,4-diazepane-2,5-dione
CID 69364661
3-ethyl-1H-quinolin-4-one
CID 10374897
3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 141167256
4-ethyl-9-[2-(1H-indol-3-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 20537388

Frequently Asked Questions

What is the IUPAC name of 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one (CID 167778732) is 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one is CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCC2(CCC(=O)N2)CC1.
What is the InChIKey of 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is FOZHCDJLLKNDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-2-27-18(13-15-14-22-17-6-4-3-5-16(15)17)24-25-20(27)26-11-9-21(10-12-26)8-7-19(28)23-21/h3-6,14,22H,2,7-13H2,1H3,(H,23,28).
What are the key properties of 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one?
8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 378.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 167778732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).