1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

C17H21N3O — CID 79490163

IUPAC1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCC2CN1C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C17H21N3O/c1-12-10-19-9-3-4-13(19)11-20(12)17(21)15-5-2-6-16-14(15)7-8-18-16/h2,5-8,12-13,18H,3-4,9-11H2,1H3
InChIKeyPKNNYBPZJQBEPT-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.48
Rot. Bonds1

About 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 79490163) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID79490163
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCC2CN1C(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C17H21N3O/c1-12-10-19-9-3-4-13(19)11-20(12)17(21)15-5-2-6-16-14(15)7-8-18-16/h2,5-8,12-13,18H,3-4,9-11H2,1H3
InChIKeyPKNNYBPZJQBEPT-UHFFFAOYSA-N
XLogP2.48
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
(2-iodophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 78992348
(2-amino-3-chlorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115540858
(2-amino-3-fluorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 79920028
(2-ethylazepan-1-yl)-(1H-indol-4-yl)methanone
CID 115672309
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
(2-bromo-6-fluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115679088
5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1H-pyridin-2-one
CID 78959581
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
CID 116635844
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 79490163) is 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CC1CN2CCCC2CN1C(=O)c1cccc2[nH]ccc12.
What is the InChIKey of 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is PKNNYBPZJQBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-10-19-9-3-4-13(19)11-20(12)17(21)15-5-2-6-16-14(15)7-8-18-16/h2,5-8,12-13,18H,3-4,9-11H2,1H3.
What are the key properties of 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 283.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 79490163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).