1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one

C21H25N5O2 — CID 126450980

IUPAC1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)c2ccccc12
InChIInChI=1S/C21H25N5O2/c1-3-7-19(27)16-12-25(17-9-5-4-8-15(16)17)13-20(28)26-11-6-10-18(26)21-22-14(2)23-24-21/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyBMPQGCARCWHUFR-SFHVURJKSA-N
MW379.46 g/mol
LogP3.41
Rot. Bonds6

About 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one

1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one (PubChem CID 126450980) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
PubChem CID126450980
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
SMILESCCCC(=O)c1cn(CC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)c2ccccc12
InChIInChI=1S/C21H25N5O2/c1-3-7-19(27)16-12-25(17-9-5-4-8-15(16)17)13-20(28)26-11-6-10-18(26)21-22-14(2)23-24-21/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyBMPQGCARCWHUFR-SFHVURJKSA-N
XLogP3.41
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one (CID 126450980) is 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one is CCCC(=O)c1cn(CC(=O)N2CCC[C@H]2c2n[nH]c(C)n2)c2ccccc12.
What is the InChIKey of 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
The InChIKey is BMPQGCARCWHUFR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-7-19(27)16-12-25(17-9-5-4-8-15(16)17)13-20(28)26-11-6-10-18(26)21-22-14(2)23-24-21/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one?
1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one is sourced from PubChem (CID 126450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).