1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C18H25N3O3S — CID 72878862

IUPAC1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CC(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C18H25N3O3S/c1-25(23,24)20-11-14-6-7-16(12-20)19(10-14)13-18(22)21-9-8-15-4-2-3-5-17(15)21/h2-5,14,16H,6-13H2,1H3/t14-,16-/m1/s1
InChIKeyGJQAZCQKBJCFTI-GDBMZVCRSA-N
MW363.48 g/mol
LogP0.93
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 72878862) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID72878862
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CC(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C18H25N3O3S/c1-25(23,24)20-11-14-6-7-16(12-20)19(10-14)13-18(22)21-9-8-15-4-2-3-5-17(15)21/h2-5,14,16H,6-13H2,1H3/t14-,16-/m1/s1
InChIKeyGJQAZCQKBJCFTI-GDBMZVCRSA-N
XLogP0.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
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CID 99980595
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CID 3245732
1-(2,3-dihydroindol-1-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55064419
2-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119905160
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 72878862) is 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CC(=O)N1CCc3ccccc31)C2.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is GJQAZCQKBJCFTI-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-25(23,24)20-11-14-6-7-16(12-20)19(10-14)13-18(22)21-9-8-15-4-2-3-5-17(15)21/h2-5,14,16H,6-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 363.48 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 72878862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).