1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

C17H21N5O3S — CID 97343704

IUPAC1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1
InChIInChI=1S/C17H21N5O3S/c23-17(13-21-11-8-18-19-21)20-9-3-5-15(12-20)26(24,25)22-10-7-14-4-1-2-6-16(14)22/h1-2,4,6,8,11,15H,3,5,7,9-10,12-13H2/t15-/m0/s1
InChIKeyJJGJCUQDNPBVBE-HNNXBMFYSA-N
MW375.45 g/mol
LogP0.66
Rot. Bonds4

About 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 97343704) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID97343704
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1
InChIInChI=1S/C17H21N5O3S/c23-17(13-21-11-8-18-19-21)20-9-3-5-15(12-20)26(24,25)22-10-7-14-4-1-2-6-16(14)22/h1-2,4,6,8,11,15H,3,5,7,9-10,12-13H2/t15-/m0/s1
InChIKeyJJGJCUQDNPBVBE-HNNXBMFYSA-N
XLogP0.66
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (CID 97343704) is 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1.
What is the InChIKey of 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is JJGJCUQDNPBVBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-17(13-21-11-8-18-19-21)20-9-3-5-15(12-20)26(24,25)22-10-7-14-4-1-2-6-16(14)22/h1-2,4,6,8,11,15H,3,5,7,9-10,12-13H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 97343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).