1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone

C22H27N3O2 — CID 133127974

IUPAC1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cn1ccc3ccccc31)C2
InChIInChI=1S/C22H27N3O2/c26-21(15-23-11-10-17-4-1-2-7-20(17)23)25-13-16-8-9-19(25)14-24(12-16)22(27)18-5-3-6-18/h1-2,4,7,10-11,16,18-19H,3,5-6,8-9,12-15H2/t16-,19+/m1/s1
InChIKeyDXTCKMWBZYPRNN-APWZRJJASA-N
MW365.48 g/mol
LogP2.89
Rot. Bonds3

About 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone

1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone (PubChem CID 133127974) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
PubChem CID133127974
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cn1ccc3ccccc31)C2
InChIInChI=1S/C22H27N3O2/c26-21(15-23-11-10-17-4-1-2-7-20(17)23)25-13-16-8-9-19(25)14-24(12-16)22(27)18-5-3-6-18/h1-2,4,7,10-11,16,18-19H,3,5-6,8-9,12-15H2/t16-,19+/m1/s1
InChIKeyDXTCKMWBZYPRNN-APWZRJJASA-N
XLogP2.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
2-indol-1-yl-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 52516114
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
1-cyclopentyl-2-indol-1-ylethanone
CID 104751207
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
1-(2,6-dimethylpiperidin-1-yl)-2-indol-1-ylethanone
CID 110702430
2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-indol-1-ylethanone
CID 95759248
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 87040579
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone?
The IUPAC name of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone (CID 133127974) is 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone.
What is the SMILES notation for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone?
The canonical SMILES for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone is O=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cn1ccc3ccccc31)C2.
What is the InChIKey of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone?
The InChIKey is DXTCKMWBZYPRNN-APWZRJJASA-N. The full InChI is InChI=1S/C22H27N3O2/c26-21(15-23-11-10-17-4-1-2-7-20(17)23)25-13-16-8-9-19(25)14-24(12-16)22(27)18-5-3-6-18/h1-2,4,7,10-11,16,18-19H,3,5-6,8-9,12-15H2/t16-,19+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone?
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone has a molecular weight of 365.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone is sourced from PubChem (CID 133127974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).