1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone

C17H21N3O — CID 95324189

IUPAC1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone
SMILESO=C(Cn1ncc2ccccc21)N1CC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H21N3O/c21-17(19-10-9-13-5-1-3-7-15(13)19)12-20-16-8-4-2-6-14(16)11-18-20/h2,4,6,8,11,13,15H,1,3,5,7,9-10,12H2/t13-,15+/m1/s1
InChIKeyDWAOWLCSWLVFTK-HIFRSBDPSA-N
MW283.37 g/mol
LogP2.83
Rot. Bonds2

About 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone

1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone (PubChem CID 95324189) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone
PubChem CID95324189
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone
SMILESO=C(Cn1ncc2ccccc21)N1CC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H21N3O/c21-17(19-10-9-13-5-1-3-7-15(13)19)12-20-16-8-4-2-6-14(16)11-18-20/h2,4,6,8,11,13,15H,1,3,5,7,9-10,12H2/t13-,15+/m1/s1
InChIKeyDWAOWLCSWLVFTK-HIFRSBDPSA-N
XLogP2.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone
CID 95324191
3-indazol-1-yl-1-[(2S)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]piperidin-1-yl]propan-1-one
CID 125019809
2-indazol-1-yl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]ethanone
CID 97084407
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-indazol-1-ylethanone
CID 111562018
1-[(2S)-2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 129453393
1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180
(2R,5S)-5-[1-(2-indazol-1-ylacetyl)piperidin-4-yl]oxolane-2-carboxylic acid
CID 154789058
2-indazol-1-yl-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 29026030
1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9489683
1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 94637302
1-[2-[(2S)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 94637166
2-indazol-1-yl-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 154861032

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone?
The IUPAC name of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone (CID 95324189) is 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone.
What is the SMILES notation for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone?
The canonical SMILES for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone is O=C(Cn1ncc2ccccc21)N1CC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone?
The InChIKey is DWAOWLCSWLVFTK-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(19-10-9-13-5-1-3-7-15(13)19)12-20-16-8-4-2-6-14(16)11-18-20/h2,4,6,8,11,13,15H,1,3,5,7,9-10,12H2/t13-,15+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone?
1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone has a molecular weight of 283.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-ylethanone is sourced from PubChem (CID 95324189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).