1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C21H24N6O2 — CID 95833825

IUPAC1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2cc3c(C)cccc3[nH]2)C1
InChIInChI=1S/C21H24N6O2/c1-13-5-3-6-16-15(13)11-17(22-16)21(29)26-8-4-7-18(26)20-24-23-19-12-25(14(2)28)9-10-27(19)20/h3,5-6,11,18,22H,4,7-10,12H2,1-2H3/t18-/m0/s1
InChIKeyASOWYEKKAUJOOK-SFHVURJKSA-N
MW392.46 g/mol
LogP2.41
Rot. Bonds2

About 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 95833825) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID95833825
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2cc3c(C)cccc3[nH]2)C1
InChIInChI=1S/C21H24N6O2/c1-13-5-3-6-16-15(13)11-17(22-16)21(29)26-8-4-7-18(26)20-24-23-19-12-25(14(2)28)9-10-27(19)20/h3,5-6,11,18,22H,4,7-10,12H2,1-2H3/t18-/m0/s1
InChIKeyASOWYEKKAUJOOK-SFHVURJKSA-N
XLogP2.41
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 95833825) is 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2cc3c(C)cccc3[nH]2)C1.
What is the InChIKey of 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is ASOWYEKKAUJOOK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13-5-3-6-16-15(13)11-17(22-16)21(29)26-8-4-7-18(26)20-24-23-19-12-25(14(2)28)9-10-27(19)20/h3,5-6,11,18,22H,4,7-10,12H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 392.46 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 95833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).