(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

C18H22N6O — CID 119059382

IUPAC(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(Cc3ncn[nH]3)CC2)[nH]c2ccccc12
InChIInChI=1S/C18H22N6O/c1-2-13-14-5-3-4-6-15(14)21-17(13)18(25)24-9-7-23(8-10-24)11-16-19-12-20-22-16/h3-6,12,21H,2,7-11H2,1H3,(H,19,20,22)
InChIKeyRUNGQBNVRMDZRX-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.81
Rot. Bonds4

About (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 119059382) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID119059382
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(Cc3ncn[nH]3)CC2)[nH]c2ccccc12
InChIInChI=1S/C18H22N6O/c1-2-13-14-5-3-4-6-15(14)21-17(13)18(25)24-9-7-23(8-10-24)11-16-19-12-20-22-16/h3-6,12,21H,2,7-11H2,1H3,(H,19,20,22)
InChIKeyRUNGQBNVRMDZRX-UHFFFAOYSA-N
XLogP1.81
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(1-methylindazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 90653710
quinolin-4-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 146093141
N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 50971502
[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 50950547
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222
(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156605772
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
1H-indol-6-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 86284048
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
CID 74245990
(3-ethyl-1H-indol-2-yl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 95722969
4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (CID 119059382) is (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is CCc1c(C(=O)N2CCN(Cc3ncn[nH]3)CC2)[nH]c2ccccc12.
What is the InChIKey of (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is RUNGQBNVRMDZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-2-13-14-5-3-4-6-15(14)21-17(13)18(25)24-9-7-23(8-10-24)11-16-19-12-20-22-16/h3-6,12,21H,2,7-11H2,1H3,(H,19,20,22).
What are the key properties of (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 338.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 119059382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).